2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine

C54H39ClN4 — CID 118220371

IUPAC2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
SMILESClc1c(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)cccc1N(c1ccccc1)c1ccc2c3ccccc3n(-c3ccccc3)c2c1
InChIInChI=1S/C54H39ClN4/c55-54-51(57(42-24-10-3-11-25-42)46-31-18-30-45(38-46)56(40-20-6-1-7-21-40)41-22-8-2-9-23-41)34-19-35-52(54)58(43-26-12-4-13-27-43)47-36-37-49-48-32-16-17-33-50(48)59(53(49)39-47)44-28-14-5-15-29-44/h1-39H
InChIKeyFZJIQVUBDQSKID-UHFFFAOYSA-N
MW779.39 g/mol
LogP15.85
Rot. Bonds10

About 2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine

2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine (PubChem CID 118220371) has the molecular formula C54H39ClN4 and a molecular weight of 779.39 g/mol. Its IUPAC name is 2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
PubChem CID118220371
Molecular FormulaC54H39ClN4
Molecular Weight779.39 g/mol
Exact Mass778.29
IUPAC Name2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
SMILESClc1c(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)cccc1N(c1ccccc1)c1ccc2c3ccccc3n(-c3ccccc3)c2c1
InChIInChI=1S/C54H39ClN4/c55-54-51(57(42-24-10-3-11-25-42)46-31-18-30-45(38-46)56(40-20-6-1-7-21-40)41-22-8-2-9-23-41)34-19-35-52(54)58(43-26-12-4-13-27-43)47-36-37-49-48-32-16-17-33-50(48)59(53(49)39-47)44-28-14-5-15-29-44/h1-39H
InChIKeyFZJIQVUBDQSKID-UHFFFAOYSA-N
XLogP15.85
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.39
LogP ≤ 515.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
CID 170410725
N-[3-(3,5-dichlorophenyl)phenyl]-N,9-diphenylcarbazol-2-amine
CID 146589074
1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 170410465
9-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 90351080
9-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 90351084
N-(3-naphthalen-1-ylnaphthalen-2-yl)-N,9-diphenylcarbazol-2-amine
CID 176588168
7-fluoro-N,9-diphenyl-N-(9-phenylcarbazol-2-yl)carbazol-2-amine
CID 138549065
9-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]carbazol-2-amine
CID 172500939
N-(2-chlorophenyl)-N,9-diphenylcarbazol-2-amine;N-(3-chlorophenyl)-N,9-diphenylcarbazol-2-amine;N-(4-chlorophenyl)-N,9-diphenylcarbazol-2-amine;N-(4-chlorophenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine;N-(4-chlorophenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 164977303
7-fluoro-N,9-diphenyl-N-(9-phenylcarbazol-1-yl)carbazol-2-amine
CID 138549015
9-phenyl-N-(9-phenylcarbazol-2-yl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-2-amine
CID 138747235
1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(2-phenylphenyl)-3-N-[3-(N-(2-phenylphenyl)anilino)phenyl]benzene-1,3-diamine
CID 177275849

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?
The IUPAC name of 2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine (CID 118220371) is 2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?
The canonical SMILES for 2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine is Clc1c(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)cccc1N(c1ccccc1)c1ccc2c3ccccc3n(-c3ccccc3)c2c1.
What is the InChIKey of 2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?
The InChIKey is FZJIQVUBDQSKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39ClN4/c55-54-51(57(42-24-10-3-11-25-42)46-31-18-30-45(38-46)56(40-20-6-1-7-21-40)41-22-8-2-9-23-41)34-19-35-52(54)58(43-26-12-4-13-27-43)47-36-37-49-48-32-16-17-33-50(48)59(53(49)39-47)44-28-14-5-15-29-44/h1-39H.
What are the key properties of 2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?
2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine has a molecular weight of 779.39 g/mol, XLogP of 15.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 118220371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).