N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid

C83H68BBrN6O2 — CID 158830241

IUPACN-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid
SMILESBrc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.C.OB(O)c1cccnc1.[H][H].[H][H].c1ccc(-c2ccc(N(c3ccc(-c4cccnc4)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C41H29N3.C36H25BrN2.C5H6BNO2.CH4.2H2/c1-2-9-30(10-3-1)31-16-20-34(21-17-31)43(35-22-18-32(19-23-35)33-11-8-28-42-29-33)36-24-26-37(27-25-36)44-40-14-6-4-12-38(40)39-13-5-7-15-41(39)44;37-28-16-20-30(21-17-28)38(29-18-14-27(15-19-29)26-8-2-1-3-9-26)31-22-24-32(25-23-31)39-35-12-6-4-10-33(35)34-11-5-7-13-36(34)39;8-6(9)5-2-1-3-7-4-5;;;/h1-29H;1-25H;1-4,8-9H;1H4;2*1H
InChIKeyIWYKMPZZMZUJMR-UHFFFAOYSA-N
MW1272.21 g/mol
LogP21.56
Rot. Bonds12

About N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid

N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid (PubChem CID 158830241) has the molecular formula C83H68BBrN6O2 and a molecular weight of 1272.21 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid
PubChem CID158830241
Molecular FormulaC83H68BBrN6O2
Molecular Weight1272.21 g/mol
Exact Mass1270.47
IUPAC NameN-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid
SMILESBrc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.C.OB(O)c1cccnc1.[H][H].[H][H].c1ccc(-c2ccc(N(c3ccc(-c4cccnc4)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C41H29N3.C36H25BrN2.C5H6BNO2.CH4.2H2/c1-2-9-30(10-3-1)31-16-20-34(21-17-31)43(35-22-18-32(19-23-35)33-11-8-28-42-29-33)36-24-26-37(27-25-36)44-40-14-6-4-12-38(40)39-13-5-7-15-41(39)44;37-28-16-20-30(21-17-28)38(29-18-14-27(15-19-29)26-8-2-1-3-9-26)31-22-24-32(25-23-31)39-35-12-6-4-10-33(35)34-11-5-7-13-36(34)39;8-6(9)5-2-1-3-7-4-5;;;/h1-29H;1-25H;1-4,8-9H;1H4;2*1H
InChIKeyIWYKMPZZMZUJMR-UHFFFAOYSA-N
XLogP21.56
TPSA82.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001272.21
LogP ≤ 521.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid with MolForge

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Related Compounds

8-bromo-2-methyl-5-(2-(pyridin-2-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
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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
CID 71575143
6-Bromo-9-[6-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539376
1-[(3-Bromophenyl)methyl]-3-[[1-[(3-bromophenyl)methyl]indol-3-yl]methyl]indole
CID 15424670
5-Bromo-3-[(5-bromo-1-methylindol-3-yl)methyl]-1-methylindole
CID 44441480
(NE)-N-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]hydroxylamine
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
5-Bromo-3-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-bromophenyl)methyl]indole
CID 73349303
5-Bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole
CID 73353817
5-Bromo-3-[(5-bromo-1-pentylindol-3-yl)-(4-fluorophenyl)methyl]-1-pentylindole
CID 73356897

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid?
The IUPAC name of N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid (CID 158830241) is N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid.
What is the SMILES notation for N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid?
The canonical SMILES for N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid is Brc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.C.OB(O)c1cccnc1.[H][H].[H][H].c1ccc(-c2ccc(N(c3ccc(-c4cccnc4)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid?
The InChIKey is IWYKMPZZMZUJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3.C36H25BrN2.C5H6BNO2.CH4.2H2/c1-2-9-30(10-3-1)31-16-20-34(21-17-31)43(35-22-18-32(19-23-35)33-11-8-28-42-29-33)36-24-26-37(27-25-36)44-40-14-6-4-12-38(40)39-13-5-7-15-41(39)44;37-28-16-20-30(21-17-28)38(29-18-14-27(15-19-29)26-8-2-1-3-9-26)31-22-24-32(25-23-31)39-35-12-6-4-10-33(35)34-11-5-7-13-36(34)39;8-6(9)5-2-1-3-7-4-5;;;/h1-29H;1-25H;1-4,8-9H;1H4;2*1H.
What are the key properties of N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid?
N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid has a molecular weight of 1272.21 g/mol, XLogP of 21.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-(4-carbazol-9-ylphenyl)-4-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;methane;molecular hydrogen;pyridin-3-ylboronic acid is sourced from PubChem (CID 158830241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).