10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole

C63H40N4S — CID 153459461

IUPAC10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)ccc3-c3cccc4c3sc3c4ccc4c5ccccc5n(-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C63H40N4S/c1-6-19-41(20-7-1)48-35-33-45(39-55(48)42-21-8-2-9-22-42)46-34-36-49(56(40-46)63-65-61(43-23-10-3-11-24-43)64-62(66-63)44-25-12-4-13-26-44)52-30-18-31-53-54-38-37-51-50-29-16-17-32-57(50)67(47-27-14-5-15-28-47)58(51)60(54)68-59(52)53/h1-40H
InChIKeyZSDRCLBQRNXPSE-UHFFFAOYSA-N
MW885.11 g/mol
LogP17.01
Rot. Bonds8

About 10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole

10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 153459461) has the molecular formula C63H40N4S and a molecular weight of 885.11 g/mol. Its IUPAC name is 10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
PubChem CID153459461
Molecular FormulaC63H40N4S
Molecular Weight885.11 g/mol
Exact Mass884.30
IUPAC Name10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)ccc3-c3cccc4c3sc3c4ccc4c5ccccc5n(-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C63H40N4S/c1-6-19-41(20-7-1)48-35-33-45(39-55(48)42-21-8-2-9-22-42)46-34-36-49(56(40-46)63-65-61(43-23-10-3-11-24-43)64-62(66-63)44-25-12-4-13-26-44)52-30-18-31-53-54-38-37-51-50-29-16-17-32-57(50)67(47-27-14-5-15-28-47)58(51)60(54)68-59(52)53/h1-40H
InChIKeyZSDRCLBQRNXPSE-UHFFFAOYSA-N
XLogP17.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.11
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 147668438
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene;12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-phenyl-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene;12-phenyl-18-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 163956308
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,12-diphenyl-[1]benzothiolo[2,3-a]carbazole
CID 163588004
12-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene;12-phenyl-18-[2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene;12-phenyl-18-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene;12-phenyl-18-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 163879567
12-phenyl-18-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701605
3-[2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-9-phenylcarbazole
CID 154602092
12-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene;12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene;12-(2-phenylphenyl)-18-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 163447151
12-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene;12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene;12-(2-phenylphenyl)-18-[3-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 163711014
12-(2-phenylphenyl)-18-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701890
12-(2-phenylphenyl)-18-[3-[4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701610
12-(4-phenylphenyl)-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701777
7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 153460156

Frequently Asked Questions

What is the IUPAC name of 10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 153459461) is 10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)ccc3-c3cccc4c3sc3c4ccc4c5ccccc5n(-c5ccccc5)c43)n2)cc1.
What is the InChIKey of 10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is ZSDRCLBQRNXPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N4S/c1-6-19-41(20-7-1)48-35-33-45(39-55(48)42-21-8-2-9-22-42)46-34-36-49(56(40-46)63-65-61(43-23-10-3-11-24-43)64-62(66-63)44-25-12-4-13-26-44)52-30-18-31-53-54-38-37-51-50-29-16-17-32-57(50)67(47-27-14-5-15-28-47)58(51)60(54)68-59(52)53/h1-40H.
What are the key properties of 10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 885.11 g/mol, XLogP of 17.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 153459461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).