5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole

C87H53N7S — CID 150006227

IUPAC5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2nc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cnccc43)c(-c3cccc4c3sc3ccccc34)c2-n2c3ccccc3c3cnccc32)cc1
InChIInChI=1S/C87H53N7S/c1-5-20-54(21-6-1)58-36-40-75-67(48-58)68-49-59(55-22-7-2-8-23-55)37-41-76(68)93(75)86-83(91-73-33-16-13-28-62(73)71-52-88-46-44-79(71)91)82(66-32-19-31-65-64-30-15-18-35-81(64)95-85(65)66)84(92-74-34-17-14-29-63(74)72-53-89-47-45-80(72)92)87(90-86)94-77-42-38-60(56-24-9-3-10-25-56)50-69(77)70-51-61(39-43-78(70)94)57-26-11-4-12-27-57/h1-53H
InChIKeyDCIJIMKGWPSCNO-UHFFFAOYSA-N
MW1228.50 g/mol
LogP22.96
Rot. Bonds9

About 5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole

5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole (PubChem CID 150006227) has the molecular formula C87H53N7S and a molecular weight of 1228.50 g/mol. Its IUPAC name is 5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole
PubChem CID150006227
Molecular FormulaC87H53N7S
Molecular Weight1228.50 g/mol
Exact Mass1227.41
IUPAC Name5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2nc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cnccc43)c(-c3cccc4c3sc3ccccc34)c2-n2c3ccccc3c3cnccc32)cc1
InChIInChI=1S/C87H53N7S/c1-5-20-54(21-6-1)58-36-40-75-67(48-58)68-49-59(55-22-7-2-8-23-55)37-41-76(68)93(75)86-83(91-73-33-16-13-28-62(73)71-52-88-46-44-79(71)91)82(66-32-19-31-65-64-30-15-18-35-81(64)95-85(65)66)84(92-74-34-17-14-29-63(74)72-53-89-47-45-80(72)92)87(90-86)94-77-42-38-60(56-24-9-3-10-25-56)50-69(77)70-51-61(39-43-78(70)94)57-26-11-4-12-27-57/h1-53H
InChIKeyDCIJIMKGWPSCNO-UHFFFAOYSA-N
XLogP22.96
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.50
LogP ≤ 522.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole with MolForge

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Related Compounds

5-[2-(3,6-diphenylcarbazol-9-yl)-4-(2-methylphenyl)-5,6-bis(pyrido[4,3-b]indol-5-yl)-3-pyridinyl]pyrido[4,3-b]indole
CID 151566908
3,6-diphenyl-9-[3,5,6-tri(carbazol-9-yl)-4-pyridin-4-yl-2-pyridinyl]carbazole
CID 146511865
9-[2,6-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-2-yl-3-pyridinyl]-3,6-diphenylcarbazole
CID 137368341
5-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5,6-tris(pyrido[4,3-b]indol-5-yl)-3-pyridinyl]pyrido[4,3-b]indole
CID 151536315
9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole
CID 146414212
9-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-3-phenylcarbazole
CID 123499174
5-[4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-2,5,6-tris(pyrido[4,3-b]indol-5-yl)-3-pyridinyl]pyrido[4,3-b]indole
CID 150579110
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
5-(3-carbazol-9-ylphenyl)-8-phenylpyrido[4,3-b]indole
CID 170060228
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-phenylphenyl]carbazole
CID 71005186
3-dibenzothiophen-4-yl-9-(3,5-diphenylphenyl)carbazole
CID 118228376

Frequently Asked Questions

What is the IUPAC name of 5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole?
The IUPAC name of 5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole (CID 150006227) is 5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole.
What is the SMILES notation for 5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole?
The canonical SMILES for 5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2nc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cnccc43)c(-c3cccc4c3sc3ccccc34)c2-n2c3ccccc3c3cnccc32)cc1.
What is the InChIKey of 5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole?
The InChIKey is DCIJIMKGWPSCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H53N7S/c1-5-20-54(21-6-1)58-36-40-75-67(48-58)68-49-59(55-22-7-2-8-23-55)37-41-76(68)93(75)86-83(91-73-33-16-13-28-62(73)71-52-88-46-44-79(71)91)82(66-32-19-31-65-64-30-15-18-35-81(64)95-85(65)66)84(92-74-34-17-14-29-63(74)72-53-89-47-45-80(72)92)87(90-86)94-77-42-38-60(56-24-9-3-10-25-56)50-69(77)70-51-61(39-43-78(70)94)57-26-11-4-12-27-57/h1-53H.
What are the key properties of 5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole?
5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole has a molecular weight of 1228.50 g/mol, XLogP of 22.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-dibenzothiophen-4-yl-2,6-bis(3,6-diphenylcarbazol-9-yl)-5-pyrido[4,3-b]indol-5-yl-3-pyridinyl]pyrido[4,3-b]indole is sourced from PubChem (CID 150006227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).