9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole

C81H59BN6O2 — CID 149011642

IUPAC9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole
SMILESCC1(C)OB(c2ccc(-c3c(-c4ccc(-n5c6ccccc6c6ccncc65)cc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccc(-n5c6ccccc6c6ccncc65)cc4)c3-c3ccc(-n4c5ccccc5c5ccncc54)cc3)cc2)OC1(C)C
InChIInChI=1S/C81H59BN6O2/c1-80(2)81(3,4)90-82(89-80)58-35-27-54(28-36-58)76-77(55-29-37-59(38-30-55)86-68-24-14-11-21-62(68)65-43-46-83-49-71(65)86)74(52-17-7-5-8-18-52)75(53-19-9-6-10-20-53)78(56-31-39-60(40-32-56)87-69-25-15-12-22-63(69)66-44-47-84-50-72(66)87)79(76)57-33-41-61(42-34-57)88-70-26-16-13-23-64(70)67-45-48-85-51-73(67)88/h5-51H,1-4H3
InChIKeyQBQNSFOYMOEJLQ-UHFFFAOYSA-N
MW1159.22 g/mol
LogP19.46
Rot. Bonds10

About 9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole

9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole (PubChem CID 149011642) has the molecular formula C81H59BN6O2 and a molecular weight of 1159.22 g/mol. Its IUPAC name is 9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole
PubChem CID149011642
Molecular FormulaC81H59BN6O2
Molecular Weight1159.22 g/mol
Exact Mass1158.48
IUPAC Name9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole
SMILESCC1(C)OB(c2ccc(-c3c(-c4ccc(-n5c6ccccc6c6ccncc65)cc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccc(-n5c6ccccc6c6ccncc65)cc4)c3-c3ccc(-n4c5ccccc5c5ccncc54)cc3)cc2)OC1(C)C
InChIInChI=1S/C81H59BN6O2/c1-80(2)81(3,4)90-82(89-80)58-35-27-54(28-36-58)76-77(55-29-37-59(38-30-55)86-68-24-14-11-21-62(68)65-43-46-83-49-71(65)86)74(52-17-7-5-8-18-52)75(53-19-9-6-10-20-53)78(56-31-39-60(40-32-56)87-69-25-15-12-22-63(69)66-44-47-84-50-72(66)87)79(76)57-33-41-61(42-34-57)88-70-26-16-13-23-64(70)67-45-48-85-51-73(67)88/h5-51H,1-4H3
InChIKeyQBQNSFOYMOEJLQ-UHFFFAOYSA-N
XLogP19.46
TPSA71.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.22
LogP ≤ 519.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole with MolForge

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Related Compounds

3-[1-[4-(2,6-Dipyridin-2-yl-4-pyridinyl)phenyl]triazol-4-yl]-9-octylcarbazole
CID 162659787
9-Butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
CID 127029326
9-(3-Phenylpropyl)-3-[[4-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
CID 127029591
9-Benzyl-3-[[4-[(9-benzylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
CID 127029327
9-Ethyl-3-[[4-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
CID 127029586
3-[3,5-Bis[9-(2-piperidin-1-ylethyl)carbazol-3-yl]phenyl]-9-(2-piperidin-1-ylethyl)carbazole
CID 172459424
9-[4-(4-Pyrido[3,4-b]indol-9-ylphenyl)phenyl]pyrido[3,4-b]indole
CID 59711258
5-[4-[4-Fluoro-6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[3,2-b]indole
CID 58098991
3-Fluoro-5-[4-(2-phenanthren-2-yl-6-pyridin-2-yl-4-pyridinyl)phenyl]pyrido[3,2-b]indole
CID 58202932
9-(4-Fluorophenyl)-3-[9-(4-fluorophenyl)-6-[9-(4-fluorophenyl)-6-(5-methyl-3-pyridinyl)carbazol-3-yl]carbazol-3-yl]-6-(4-methyl-2-pyridinyl)carbazole
CID 88863161
4-[2,5-Dimethyl-4-[8-(4-methylphenyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 89822353
4-[2,5-Dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 89822873

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole?
The IUPAC name of 9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole (CID 149011642) is 9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole?
The canonical SMILES for 9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole is CC1(C)OB(c2ccc(-c3c(-c4ccc(-n5c6ccccc6c6ccncc65)cc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccc(-n5c6ccccc6c6ccncc65)cc4)c3-c3ccc(-n4c5ccccc5c5ccncc54)cc3)cc2)OC1(C)C.
What is the InChIKey of 9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole?
The InChIKey is QBQNSFOYMOEJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H59BN6O2/c1-80(2)81(3,4)90-82(89-80)58-35-27-54(28-36-58)76-77(55-29-37-59(38-30-55)86-68-24-14-11-21-62(68)65-43-46-83-49-71(65)86)74(52-17-7-5-8-18-52)75(53-19-9-6-10-20-53)78(56-31-39-60(40-32-56)87-69-25-15-12-22-63(69)66-44-47-84-50-72(66)87)79(76)57-33-41-61(42-34-57)88-70-26-16-13-23-64(70)67-45-48-85-51-73(67)88/h5-51H,1-4H3.
What are the key properties of 9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole?
9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole has a molecular weight of 1159.22 g/mol, XLogP of 19.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2,3-diphenyl-4,5-bis(4-pyrido[3,4-b]indol-9-ylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 149011642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).