2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C84H50N6O2S2 — CID 167698490

IUPAC2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5sc6c(ccc7c8ccccc8oc76)c5c4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5ccc6c(c5)sc5c6ccc6c7ccccc7oc65)c4)cc3)n2)cc1
InChIInChI=1S/C45H27N3OS.C39H23N3OS/c1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)31-20-18-28(19-21-31)32-14-9-15-33(26-32)34-22-23-36-38-25-24-37-35-16-7-8-17-39(35)49-41(37)42(38)50-40(36)27-34;1-3-9-25(10-4-1)37-40-38(26-11-5-2-6-12-26)42-39(41-37)27-17-15-24(16-18-27)28-19-22-34-32(23-28)31-21-20-30-29-13-7-8-14-33(29)43-35(30)36(31)44-34/h1-27H;1-23H
InChIKeyYAAKIHCSLSNYJQ-UHFFFAOYSA-N
MW1239.50 g/mol
LogP23.28
Rot. Bonds9

About 2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 167698490) has the molecular formula C84H50N6O2S2 and a molecular weight of 1239.50 g/mol. Its IUPAC name is 2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID167698490
Molecular FormulaC84H50N6O2S2
Molecular Weight1239.50 g/mol
Exact Mass1238.34
IUPAC Name2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5sc6c(ccc7c8ccccc8oc76)c5c4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5ccc6c(c5)sc5c6ccc6c7ccccc7oc65)c4)cc3)n2)cc1
InChIInChI=1S/C45H27N3OS.C39H23N3OS/c1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)31-20-18-28(19-21-31)32-14-9-15-33(26-32)34-22-23-36-38-25-24-37-35-16-7-8-17-39(35)49-41(37)42(38)50-40(36)27-34;1-3-9-25(10-4-1)37-40-38(26-11-5-2-6-12-26)42-39(41-37)27-17-15-24(16-18-27)28-19-22-34-32(23-28)31-21-20-30-29-13-7-8-14-33(29)43-35(30)36(31)44-34/h1-27H;1-23H
InChIKeyYAAKIHCSLSNYJQ-UHFFFAOYSA-N
XLogP23.28
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.50
LogP ≤ 523.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-(8-dibenzofuran-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139549099
2-dibenzofuran-4-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 170362985
2-(4-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850276
2-dibenzofuran-3-yl-4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 171414774
2-dibenzofuran-3-yl-4-[4-(8-phenyldibenzothiophen-4-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850202
2-dibenzofuran-4-yl-4-naphtho[1,2-b][1]benzothiol-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163544939
2-[8-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 171597450
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 155049982
2-(6-phenyldibenzofuran-3-yl)-4-(6-phenyldibenzothiophen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 138519471
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309
2-dibenzofuran-2-yl-4-phenyl-6-[7-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624493
2,4-diphenyl-6-[7-[1-(3-phenylphenyl)dibenzofuran-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 170201845

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 167698490) is 2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5sc6c(ccc7c8ccccc8oc76)c5c4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5ccc6c(c5)sc5c6ccc6c7ccccc7oc65)c4)cc3)n2)cc1.
What is the InChIKey of 2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is YAAKIHCSLSNYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS.C39H23N3OS/c1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)31-20-18-28(19-21-31)32-14-9-15-33(26-32)34-22-23-36-38-25-24-37-35-16-7-8-17-39(35)49-41(37)42(38)50-40(36)27-34;1-3-9-25(10-4-1)37-40-38(26-11-5-2-6-12-26)42-39(41-37)27-17-15-24(16-18-27)28-19-22-34-32(23-28)31-21-20-30-29-13-7-8-14-33(29)43-35(30)36(31)44-34/h1-27H;1-23H.
What are the key properties of 2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1239.50 g/mol, XLogP of 23.28, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[3-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-17-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167698490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).