3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole

C80H54BBrN4O2 — CID 157092126

IUPAC3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole
SMILESBrc1ccc2c(c1)c1ccccc1n2-c1ccccc1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccc2ccccc2c1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)ccc32)cc1
InChIInChI=1S/C40H26N2.C22H16BNO2.C18H12BrN/c1-2-12-31(13-3-1)41-37-16-8-6-14-33(37)35-25-29(19-22-39(35)41)30-20-23-40-36(26-30)34-15-7-9-17-38(34)42(40)32-21-18-27-10-4-5-11-28(27)24-32;25-23(26)17-10-12-22-20(14-17)19-7-3-4-8-21(19)24(22)18-11-9-15-5-1-2-6-16(15)13-18;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-26H;1-14,25-26H;1-12H
InChIKeyAETZYOKJYPWTQQ-UHFFFAOYSA-N
MW1194.05 g/mol
LogP19.86
Rot. Bonds6

About 3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole

3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole (PubChem CID 157092126) has the molecular formula C80H54BBrN4O2 and a molecular weight of 1194.05 g/mol. Its IUPAC name is 3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole
PubChem CID157092126
Molecular FormulaC80H54BBrN4O2
Molecular Weight1194.05 g/mol
Exact Mass1192.35
IUPAC Name3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole
SMILESBrc1ccc2c(c1)c1ccccc1n2-c1ccccc1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccc2ccccc2c1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)ccc32)cc1
InChIInChI=1S/C40H26N2.C22H16BNO2.C18H12BrN/c1-2-12-31(13-3-1)41-37-16-8-6-14-33(37)35-25-29(19-22-39(35)41)30-20-23-40-36(26-30)34-15-7-9-17-38(34)42(40)32-21-18-27-10-4-5-11-28(27)24-32;25-23(26)17-10-12-22-20(14-17)19-7-3-4-8-21(19)24(22)18-11-9-15-5-1-2-6-16(15)13-18;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-26H;1-14,25-26H;1-12H
InChIKeyAETZYOKJYPWTQQ-UHFFFAOYSA-N
XLogP19.86
TPSA60.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.05
LogP ≤ 519.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-9-(2-naphthyl)carbazole
CID 68358431
10-Bromo-7-phenyl-7H-benzo[c]carbazole
CID 58410602
3,6-Dibromo-9-(triphenylen-2-yl)carbazole
CID 89492331
6,6'-Dibromo-9,9'-diphenyl-3,3'-bicarbazole
CID 131852839
3,3'-Bi-9H-carbazole, 6-bromo-9,9'-diphenyl-
CID 70661112
3,6-Bis(9-phenylcarbazol-3-yl)-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 88863167
3-[9-(4-Bromophenyl)carbazol-3-yl]-9-(4-fluorophenyl)carbazole
CID 117881060
3-[3-Carbazol-9-yl-5-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-9-naphthalen-2-ylcarbazole
CID 122472152
3-Bromo-9-[2-[2-(3-bromocarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole
CID 124173943
N-[4-(3-bromocarbazol-9-yl)phenyl]-N-(4-fluorophenyl)naphthalen-2-amine
CID 134434019
3-[3-Bromo-5-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-9-naphthalen-2-ylcarbazole
CID 145133684
9-[6-[3,6-Bis(trifluoromethyl)carbazol-9-yl]-9,10-dinaphthalen-1-ylanthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole;9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-di(phenanthren-9-yl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
CID 158785438

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole?
The IUPAC name of 3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole (CID 157092126) is 3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole.
What is the SMILES notation for 3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole?
The canonical SMILES for 3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole is Brc1ccc2c(c1)c1ccccc1n2-c1ccccc1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccc2ccccc2c1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)ccc32)cc1.
What is the InChIKey of 3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole?
The InChIKey is AETZYOKJYPWTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2.C22H16BNO2.C18H12BrN/c1-2-12-31(13-3-1)41-37-16-8-6-14-33(37)35-25-29(19-22-39(35)41)30-20-23-40-36(26-30)34-15-7-9-17-38(34)42(40)32-21-18-27-10-4-5-11-28(27)24-32;25-23(26)17-10-12-22-20(14-17)19-7-3-4-8-21(19)24(22)18-11-9-15-5-1-2-6-16(15)13-18;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-26H;1-14,25-26H;1-12H.
What are the key properties of 3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole?
3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole has a molecular weight of 1194.05 g/mol, XLogP of 19.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-phenylcarbazole;(9-naphthalen-2-ylcarbazol-3-yl)boronic acid;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole is sourced from PubChem (CID 157092126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).