N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid

C97H80BBrN6O2 — CID 161140340

IUPACN-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid
SMILESBrc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.C.C.C.OB(O)c1cccnc1.c1ccc(-c2ccc(N(c3ccc(-c4cccnc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C47H33N3.C42H29BrN2.C5H6BNO2.3CH4/c1-3-10-34(11-4-1)35-17-24-41(25-18-35)49(43-28-21-37(22-29-43)39-12-9-31-48-33-39)42-26-19-36(20-27-42)38-23-30-47-45(32-38)44-15-7-8-16-46(44)50(47)40-13-5-2-6-14-40;43-34-20-26-38(27-21-34)44(36-22-15-31(16-23-36)30-9-3-1-4-10-30)37-24-17-32(18-25-37)33-19-28-42-40(29-33)39-13-7-8-14-41(39)45(42)35-11-5-2-6-12-35;8-6(9)5-2-1-3-7-4-5;;;/h1-33H;1-29H;1-4,8-9H;3*1H4
InChIKeyUNIYMNZPSUMNLO-UHFFFAOYSA-N
MW1452.46 g/mol
LogP25.67
Rot. Bonds14

About N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid

N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid (PubChem CID 161140340) has the molecular formula C97H80BBrN6O2 and a molecular weight of 1452.46 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid
PubChem CID161140340
Molecular FormulaC97H80BBrN6O2
Molecular Weight1452.46 g/mol
Exact Mass1450.56
IUPAC NameN-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid
SMILESBrc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.C.C.C.OB(O)c1cccnc1.c1ccc(-c2ccc(N(c3ccc(-c4cccnc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C47H33N3.C42H29BrN2.C5H6BNO2.3CH4/c1-3-10-34(11-4-1)35-17-24-41(25-18-35)49(43-28-21-37(22-29-43)39-12-9-31-48-33-39)42-26-19-36(20-27-42)38-23-30-47-45(32-38)44-15-7-8-16-46(44)50(47)40-13-5-2-6-14-40;43-34-20-26-38(27-21-34)44(36-22-15-31(16-23-36)30-9-3-1-4-10-30)37-24-17-32(18-25-37)33-19-28-42-40(29-33)39-13-7-8-14-41(39)45(42)35-11-5-2-6-12-35;8-6(9)5-2-1-3-7-4-5;;;/h1-33H;1-29H;1-4,8-9H;3*1H4
InChIKeyUNIYMNZPSUMNLO-UHFFFAOYSA-N
XLogP25.67
TPSA82.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001452.46
LogP ≤ 525.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid with MolForge

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Related Compounds

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6-Bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole
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6-Bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539376
6,6'-Dibromo-9,9'-diphenyl-3,3'-bicarbazole
CID 131852839
1-[(3-Bromophenyl)methyl]-3-[[1-[(3-bromophenyl)methyl]indol-3-yl]methyl]indole
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5-Bromo-3-[(5-bromo-1-methylindol-3-yl)methyl]-1-methylindole
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CID 118732555
5-Bromo-3-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]indole
CID 73346253
2,5-Bis(4-(carbazol-9-yl)phenyl)pyridine
CID 59413292
3,3'-Bi-9H-carbazole, 6-bromo-9,9'-diphenyl-
CID 70661112
5-Bromo-3-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-bromophenyl)methyl]indole
CID 73349303

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid?
The IUPAC name of N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid (CID 161140340) is N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid.
What is the SMILES notation for N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid?
The canonical SMILES for N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid is Brc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.C.C.C.OB(O)c1cccnc1.c1ccc(-c2ccc(N(c3ccc(-c4cccnc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid?
The InChIKey is UNIYMNZPSUMNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3.C42H29BrN2.C5H6BNO2.3CH4/c1-3-10-34(11-4-1)35-17-24-41(25-18-35)49(43-28-21-37(22-29-43)39-12-9-31-48-33-39)42-26-19-36(20-27-42)38-23-30-47-45(32-38)44-15-7-8-16-46(44)50(47)40-13-5-2-6-14-40;43-34-20-26-38(27-21-34)44(36-22-15-31(16-23-36)30-9-3-1-4-10-30)37-24-17-32(18-25-37)33-19-28-42-40(29-33)39-13-7-8-14-41(39)45(42)35-11-5-2-6-12-35;8-6(9)5-2-1-3-7-4-5;;;/h1-33H;1-29H;1-4,8-9H;3*1H4.
What are the key properties of N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid?
N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid has a molecular weight of 1452.46 g/mol, XLogP of 25.67, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;methane;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline;pyridin-3-ylboronic acid is sourced from PubChem (CID 161140340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).