2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole

C113H74N6O2S — CID 161458511

IUPAC2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)CCc3ccc5oc6ccccc6c5c3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)CCc3ccc5oc6ccccc6c5c3-4)n2)cc1.c1ccc2c(c1)CCc1ccc3sc4c(-c5ccc(-n6c7ccccc7c7ccc8ccccc8c76)cc5)cccc4c3c1-2
InChIInChI=1S/C42H27NS.C36H24N2O.C35H23N3O/c1-3-10-31-26(8-1)16-17-29-21-25-38-40(39(29)31)36-14-7-13-33(42(36)44-38)28-18-22-30(23-19-28)43-37-15-6-5-12-34(37)35-24-20-27-9-2-4-11-32(27)41(35)43;1-3-9-23(10-4-1)30-22-31(24-11-5-2-6-12-24)38-36(37-30)27-17-19-28-26(21-27)16-15-25-18-20-33-35(34(25)28)29-13-7-8-14-32(29)39-33;1-3-9-23(10-4-1)33-36-34(24-11-5-2-6-12-24)38-35(37-33)26-17-19-27-25(21-26)16-15-22-18-20-30-32(31(22)27)28-13-7-8-14-29(28)39-30/h1-15,18-25H,16-17H2;1-14,17-22H,15-16H2;1-14,17-21H,15-16H2
InChIKeyWBMFVDHMQHFXKE-UHFFFAOYSA-N
MW1579.94 g/mol
LogP29.42
Rot. Bonds8

About 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole

2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole (PubChem CID 161458511) has the molecular formula C113H74N6O2S and a molecular weight of 1579.94 g/mol. Its IUPAC name is 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole.

Molecular Properties

Compound Name2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole
PubChem CID161458511
Molecular FormulaC113H74N6O2S
Molecular Weight1579.94 g/mol
Exact Mass1578.56
IUPAC Name2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)CCc3ccc5oc6ccccc6c5c3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)CCc3ccc5oc6ccccc6c5c3-4)n2)cc1.c1ccc2c(c1)CCc1ccc3sc4c(-c5ccc(-n6c7ccccc7c7ccc8ccccc8c76)cc5)cccc4c3c1-2
InChIInChI=1S/C42H27NS.C36H24N2O.C35H23N3O/c1-3-10-31-26(8-1)16-17-29-21-25-38-40(39(29)31)36-14-7-13-33(42(36)44-38)28-18-22-30(23-19-28)43-37-15-6-5-12-34(37)35-24-20-27-9-2-4-11-32(27)41(35)43;1-3-9-23(10-4-1)30-22-31(24-11-5-2-6-12-24)38-36(37-30)27-17-19-28-26(21-27)16-15-25-18-20-33-35(34(25)28)29-13-7-8-14-32(29)39-33;1-3-9-23(10-4-1)33-36-34(24-11-5-2-6-12-24)38-35(37-33)26-17-19-27-25(21-26)16-15-22-18-20-30-32(31(22)27)28-13-7-8-14-29(28)39-30/h1-15,18-25H,16-17H2;1-14,17-22H,15-16H2;1-14,17-21H,15-16H2
InChIKeyWBMFVDHMQHFXKE-UHFFFAOYSA-N
XLogP29.42
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001579.94
LogP ≤ 529.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole with MolForge

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Related Compounds

10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole
CID 158864977
12-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 163773711
9-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]carbazole
CID 169010610
9-[5-[4-(4-naphtho[2,1-b][1]benzothiol-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500346
10-(2,6-diphenylpyrimidin-4-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;2,4-diphenyl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyrimidine;4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-2,6-diphenylpyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)pyrimidine
CID 163464283
3-(2,6-diphenyl-4-pyridinyl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenylpyrimidin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene
CID 159675647
11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole
CID 163656240
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-(3-dibenzothiophen-1-ylphenyl)carbazole
CID 142568311
9-[6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole
CID 169011089
1-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 163904282
12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163567792
1-naphtho[2,1-b][1]benzothiol-8-yl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 142572060

Frequently Asked Questions

What is the IUPAC name of 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole?
The IUPAC name of 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole (CID 161458511) is 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole.
What is the SMILES notation for 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole?
The canonical SMILES for 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)CCc3ccc5oc6ccccc6c5c3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)CCc3ccc5oc6ccccc6c5c3-4)n2)cc1.c1ccc2c(c1)CCc1ccc3sc4c(-c5ccc(-n6c7ccccc7c7ccc8ccccc8c76)cc5)cccc4c3c1-2.
What is the InChIKey of 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole?
The InChIKey is WBMFVDHMQHFXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NS.C36H24N2O.C35H23N3O/c1-3-10-31-26(8-1)16-17-29-21-25-38-40(39(29)31)36-14-7-13-33(42(36)44-38)28-18-22-30(23-19-28)43-37-15-6-5-12-34(37)35-24-20-27-9-2-4-11-32(27)41(35)43;1-3-9-23(10-4-1)30-22-31(24-11-5-2-6-12-24)38-36(37-30)27-17-19-28-26(21-27)16-15-25-18-20-33-35(34(25)28)29-13-7-8-14-32(29)39-33;1-3-9-23(10-4-1)33-36-34(24-11-5-2-6-12-24)38-35(37-33)26-17-19-27-25(21-26)16-15-22-18-20-30-32(31(22)27)28-13-7-8-14-29(28)39-30/h1-15,18-25H,16-17H2;1-14,17-22H,15-16H2;1-14,17-21H,15-16H2.
What are the key properties of 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole?
2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole has a molecular weight of 1579.94 g/mol, XLogP of 29.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenylpyrimidine;2-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,16(21),17,19-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine;11-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole is sourced from PubChem (CID 161458511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).