5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine

C65H66BN3 — CID 144844182

IUPAC5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine
SMILESCc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(-n3c4c(C)cc(C)cc4c4cc(C)cc(C)c43)ccc1N2c1ccccc1
InChIInChI=1S/C65H66BN3/c1-36(2)47-32-51(37(3)4)61(52(33-47)38(5)6)66-57-34-49(68-62-43(11)24-39(7)28-53(62)54-29-40(8)25-44(12)63(54)68)20-22-59(57)67(48-18-16-15-17-19-48)60-23-21-50(35-58(60)66)69-64-45(13)26-41(9)30-55(64)56-31-42(10)27-46(14)65(56)69/h15-38H,1-14H3
InChIKeyNVXHEHGQIIQQMM-UHFFFAOYSA-N
MW900.08 g/mol
LogP16.02
Rot. Bonds7

About 5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine

5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine (PubChem CID 144844182) has the molecular formula C65H66BN3 and a molecular weight of 900.08 g/mol. Its IUPAC name is 5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine.

Molecular Properties

Compound Name5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine
PubChem CID144844182
Molecular FormulaC65H66BN3
Molecular Weight900.08 g/mol
Exact Mass899.53
IUPAC Name5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine
SMILESCc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(-n3c4c(C)cc(C)cc4c4cc(C)cc(C)c43)ccc1N2c1ccccc1
InChIInChI=1S/C65H66BN3/c1-36(2)47-32-51(37(3)4)61(52(33-47)38(5)6)66-57-34-49(68-62-43(11)24-39(7)28-53(62)54-29-40(8)25-44(12)63(54)68)20-22-59(57)67(48-18-16-15-17-19-48)60-23-21-50(35-58(60)66)69-64-45(13)26-41(9)30-55(64)56-31-42(10)27-46(14)65(56)69/h15-38H,1-14H3
InChIKeyNVXHEHGQIIQQMM-UHFFFAOYSA-N
XLogP16.02
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.08
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 135393502
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CID 155549006
9-ethyl-3-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]carbazole
CID 71699739
9-[[4-(1,2,3,4-Tetrahydrocarbazol-9-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazole
CID 71578978
9-ethyl-3-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]carbazole iodide
CID 118736722
2-[1-(2-Methylquinolin-4-yl)ethenyl]-6,9-dihydropyrido[1,2-a]indole
CID 166632715
2-benzyl-8-(3-methylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 118283203
Tris(4-carbazoyl-9-ylphenyl)amine
CID 9962045
4,4'-Bis(9H-carbazol-9-yl)biphenyl
CID 11248716
2,2'-Di(9H-carbazol-9-yl)biphenyl
CID 12046749
9,9'-Diethyl-9H,9'H-3,3'-bicarbazole
CID 12218945
1,3-Bis(N-carbazolyl)benzene
CID 22020377

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine?
The IUPAC name of 5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine (CID 144844182) is 5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine.
What is the SMILES notation for 5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine?
The canonical SMILES for 5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine is Cc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(-n3c4c(C)cc(C)cc4c4cc(C)cc(C)c43)ccc1N2c1ccccc1.
What is the InChIKey of 5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine?
The InChIKey is NVXHEHGQIIQQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H66BN3/c1-36(2)47-32-51(37(3)4)61(52(33-47)38(5)6)66-57-34-49(68-62-43(11)24-39(7)28-53(62)54-29-40(8)25-44(12)63(54)68)20-22-59(57)67(48-18-16-15-17-19-48)60-23-21-50(35-58(60)66)69-64-45(13)26-41(9)30-55(64)56-31-42(10)27-46(14)65(56)69/h15-38H,1-14H3.
What are the key properties of 5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine?
5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine has a molecular weight of 900.08 g/mol, XLogP of 16.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2,8-bis(1,3,6,8-tetramethylcarbazol-9-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 144844182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).