7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene

C280H192N8O8S8 — CID 157392325

IUPAC7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene
SMILESCCC/C=C/c1cc2c(ccc3c2ccc2c4cc(/C=C/CCC)oc4ccc23)o1.CCC/C=C/c1cc2c(ccc3c2ccc2c4cc(/C=C/CCC)sc4ccc23)s1.Cc1nc2c(ccc3c4ccc5oc(C)nc5c4c(-c4ccccc4)c(-c4ccccc4)c32)o1.Cc1nc2c(ccc3c4ccc5sc(C)nc5c4c(-c4ccccc4)c(-c4ccccc4)c32)s1.c1ccc(-c2cc3c(ccc4c5ccc6oc(-c7ccccc7)cc6c5c(-c5ccccc5)c(-c5ccccc5)c34)o2)cc1.c1ccc(-c2cc3c(ccc4c5ccc6sc(-c7ccccc7)cc6c5c(-c5ccccc5)c(-c5ccccc5)c34)s2)cc1.c1ccc(-c2nc3c(ccc4c5ccc6oc(-c7ccccc7)nc6c5c(-c5ccccc5)c(-c5ccccc5)c43)o2)cc1.c1ccc(-c2nc3c(ccc4c5ccc6sc(-c7ccccc7)nc6c5c(-c5ccccc5)c(-c5ccccc5)c43)s2)cc1
InChIInChI=1S/C42H26O2.C42H26S2.C40H24N2O2.C40H24N2S2.C30H20N2O2.C30H20N2S2.C28H26O2.C28H26S2/c2*1-5-13-27(14-6-1)37-25-33-35(43-37)23-21-31-32-22-24-36-34(26-38(44-36)28-15-7-2-8-16-28)42(32)40(30-19-11-4-12-20-30)39(41(31)33)29-17-9-3-10-18-29;2*1-5-13-25(14-6-1)33-34(26-15-7-2-8-16-26)36-30(22-24-32-38(36)42-40(44-32)28-19-11-4-12-20-28)29-21-23-31-37(35(29)33)41-39(43-31)27-17-9-3-10-18-27;2*1-17-31-29-23(33-17)15-13-21-22-14-16-24-30(32-18(2)34-24)28(22)26(20-11-7-4-8-12-20)25(27(21)29)19-9-5-3-6-10-19;2*1-3-5-7-9-19-17-25-23-11-12-24-22(21(23)13-15-27(25)29-19)14-16-28-26(24)18-20(30-28)10-8-6-4-2/h2*1-26H;2*1-24H;2*3-16H,1-2H3;2*7-18H,3-6H2,1-2H3/b;;;;;;2*9-7+,10-8+
InChIKeyBMDNUMUUILRNOJ-SXNPWRAJSA-N
MW4053.20 g/mol
LogP84.62
Rot. Bonds32

About 7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene

7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene (PubChem CID 157392325) has the molecular formula C280H192N8O8S8 and a molecular weight of 4053.20 g/mol. Its IUPAC name is 7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene.

Molecular Properties

Compound Name7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene
PubChem CID157392325
Molecular FormulaC280H192N8O8S8
Molecular Weight4053.20 g/mol
Exact Mass4049.26
IUPAC Name7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene
SMILESCCC/C=C/c1cc2c(ccc3c2ccc2c4cc(/C=C/CCC)oc4ccc23)o1.CCC/C=C/c1cc2c(ccc3c2ccc2c4cc(/C=C/CCC)sc4ccc23)s1.Cc1nc2c(ccc3c4ccc5oc(C)nc5c4c(-c4ccccc4)c(-c4ccccc4)c32)o1.Cc1nc2c(ccc3c4ccc5sc(C)nc5c4c(-c4ccccc4)c(-c4ccccc4)c32)s1.c1ccc(-c2cc3c(ccc4c5ccc6oc(-c7ccccc7)cc6c5c(-c5ccccc5)c(-c5ccccc5)c34)o2)cc1.c1ccc(-c2cc3c(ccc4c5ccc6sc(-c7ccccc7)cc6c5c(-c5ccccc5)c(-c5ccccc5)c34)s2)cc1.c1ccc(-c2nc3c(ccc4c5ccc6oc(-c7ccccc7)nc6c5c(-c5ccccc5)c(-c5ccccc5)c43)o2)cc1.c1ccc(-c2nc3c(ccc4c5ccc6sc(-c7ccccc7)nc6c5c(-c5ccccc5)c(-c5ccccc5)c43)s2)cc1
InChIInChI=1S/C42H26O2.C42H26S2.C40H24N2O2.C40H24N2S2.C30H20N2O2.C30H20N2S2.C28H26O2.C28H26S2/c2*1-5-13-27(14-6-1)37-25-33-35(43-37)23-21-31-32-22-24-36-34(26-38(44-36)28-15-7-2-8-16-28)42(32)40(30-19-11-4-12-20-30)39(41(31)33)29-17-9-3-10-18-29;2*1-5-13-25(14-6-1)33-34(26-15-7-2-8-16-26)36-30(22-24-32-38(36)42-40(44-32)28-19-11-4-12-20-28)29-21-23-31-37(35(29)33)41-39(43-31)27-17-9-3-10-18-27;2*1-17-31-29-23(33-17)15-13-21-22-14-16-24-30(32-18(2)34-24)28(22)26(20-11-7-4-8-12-20)25(27(21)29)19-9-5-3-6-10-19;2*1-3-5-7-9-19-17-25-23-11-12-24-22(21(23)13-15-27(25)29-19)14-16-28-26(24)18-20(30-28)10-8-6-4-2/h2*1-26H;2*1-24H;2*3-16H,1-2H3;2*7-18H,3-6H2,1-2H3/b;;;;;;2*9-7+,10-8+
InChIKeyBMDNUMUUILRNOJ-SXNPWRAJSA-N
XLogP84.62
TPSA208.24 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms304
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004053.20
LogP ≤ 584.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene?
The IUPAC name of 7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene (CID 157392325) is 7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene.
What is the SMILES notation for 7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene?
The canonical SMILES for 7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene is CCC/C=C/c1cc2c(ccc3c2ccc2c4cc(/C=C/CCC)oc4ccc23)o1.CCC/C=C/c1cc2c(ccc3c2ccc2c4cc(/C=C/CCC)sc4ccc23)s1.Cc1nc2c(ccc3c4ccc5oc(C)nc5c4c(-c4ccccc4)c(-c4ccccc4)c32)o1.Cc1nc2c(ccc3c4ccc5sc(C)nc5c4c(-c4ccccc4)c(-c4ccccc4)c32)s1.c1ccc(-c2cc3c(ccc4c5ccc6oc(-c7ccccc7)cc6c5c(-c5ccccc5)c(-c5ccccc5)c34)o2)cc1.c1ccc(-c2cc3c(ccc4c5ccc6sc(-c7ccccc7)cc6c5c(-c5ccccc5)c(-c5ccccc5)c34)s2)cc1.c1ccc(-c2nc3c(ccc4c5ccc6oc(-c7ccccc7)nc6c5c(-c5ccccc5)c(-c5ccccc5)c43)o2)cc1.c1ccc(-c2nc3c(ccc4c5ccc6sc(-c7ccccc7)nc6c5c(-c5ccccc5)c(-c5ccccc5)c43)s2)cc1.
What is the InChIKey of 7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene?
The InChIKey is BMDNUMUUILRNOJ-SXNPWRAJSA-N. The full InChI is InChI=1S/C42H26O2.C42H26S2.C40H24N2O2.C40H24N2S2.C30H20N2O2.C30H20N2S2.C28H26O2.C28H26S2/c2*1-5-13-27(14-6-1)37-25-33-35(43-37)23-21-31-32-22-24-36-34(26-38(44-36)28-15-7-2-8-16-28)42(32)40(30-19-11-4-12-20-30)39(41(31)33)29-17-9-3-10-18-29;2*1-5-13-25(14-6-1)33-34(26-15-7-2-8-16-26)36-30(22-24-32-38(36)42-40(44-32)28-19-11-4-12-20-28)29-21-23-31-37(35(29)33)41-39(43-31)27-17-9-3-10-18-27;2*1-17-31-29-23(33-17)15-13-21-22-14-16-24-30(32-18(2)34-24)28(22)26(20-11-7-4-8-12-20)25(27(21)29)19-9-5-3-6-10-19;2*1-3-5-7-9-19-17-25-23-11-12-24-22(21(23)13-15-27(25)29-19)14-16-28-26(24)18-20(30-28)10-8-6-4-2/h2*1-26H;2*1-24H;2*3-16H,1-2H3;2*7-18H,3-6H2,1-2H3/b;;;;;;2*9-7+,10-8+.
What are the key properties of 7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene?
7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene has a molecular weight of 4053.20 g/mol, XLogP of 84.62, 32 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-bis[(E)-pent-1-enyl]-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-bis[(E)-pent-1-enyl]-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,16-dimethyl-11,12-diphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxa-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithia-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene;7,11,12,16-tetraphenyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5(9),7,10,12,14(18),15,19-nonaene is sourced from PubChem (CID 157392325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).