4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine

C57H48N4 — CID 22723550

IUPAC4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine
SMILESCc1cccc(-c2ccccc2Nc2ccc(N(c3ccc(Nc4ccccc4-c4cccc(C)c4)cc3)c3ccc(Nc4ccccc4-c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C57H48N4/c1-40-13-10-16-43(37-40)52-19-4-7-22-55(52)58-46-25-31-49(32-26-46)61(50-33-27-47(28-34-50)59-56-23-8-5-20-53(56)44-17-11-14-41(2)38-44)51-35-29-48(30-36-51)60-57-24-9-6-21-54(57)45-18-12-15-42(3)39-45/h4-39,58-60H,1-3H3
InChIKeyFHKVUJWDEXTQBK-UHFFFAOYSA-N
MW789.04 g/mol
LogP16.31
Rot. Bonds12

About 4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine

4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine (PubChem CID 22723550) has the molecular formula C57H48N4 and a molecular weight of 789.04 g/mol. Its IUPAC name is 4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine
PubChem CID22723550
Molecular FormulaC57H48N4
Molecular Weight789.04 g/mol
Exact Mass788.39
IUPAC Name4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine
SMILESCc1cccc(-c2ccccc2Nc2ccc(N(c3ccc(Nc4ccccc4-c4cccc(C)c4)cc3)c3ccc(Nc4ccccc4-c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C57H48N4/c1-40-13-10-16-43(37-40)52-19-4-7-22-55(52)58-46-25-31-49(32-26-46)61(50-33-27-47(28-34-50)59-56-23-8-5-20-53(56)44-17-11-14-41(2)38-44)51-35-29-48(30-36-51)60-57-24-9-6-21-54(57)45-18-12-15-42(3)39-45/h4-39,58-60H,1-3H3
InChIKeyFHKVUJWDEXTQBK-UHFFFAOYSA-N
XLogP16.31
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 516.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline
CID 70171398
2-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 129300972
N-phenyl-2-[4-(N-phenylanilino)phenyl]aniline
CID 22497353
N-methyl-2-(3-methylphenyl)aniline
CID 59454343
4-(4-anilinophenyl)-2-(3-methylphenyl)-N-phenylaniline
CID 67215708
1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine
CID 22034592
N-[4-(4-anilinophenyl)phenyl]-3-methyl-N-phenylaniline
CID 11235664
4-N,4-N-diphenyl-1-N-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]benzene-1,4-diamine
CID 163698400
2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline
CID 129054632
4-(3-methylphenyl)-N,N-bis[4-(3-methylphenyl)phenyl]aniline
CID 12049245
1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 142252530
2-[3-[4-(4-anilinophenyl)anilino]phenyl]-N-phenylaniline
CID 118176553

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine (CID 22723550) is 4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine is Cc1cccc(-c2ccccc2Nc2ccc(N(c3ccc(Nc4ccccc4-c4cccc(C)c4)cc3)c3ccc(Nc4ccccc4-c4cccc(C)c4)cc3)cc2)c1.
What is the InChIKey of 4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine?
The InChIKey is FHKVUJWDEXTQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N4/c1-40-13-10-16-43(37-40)52-19-4-7-22-55(52)58-46-25-31-49(32-26-46)61(50-33-27-47(28-34-50)59-56-23-8-5-20-53(56)44-17-11-14-41(2)38-44)51-35-29-48(30-36-51)60-57-24-9-6-21-54(57)45-18-12-15-42(3)39-45/h4-39,58-60H,1-3H3.
What are the key properties of 4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine?
4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine has a molecular weight of 789.04 g/mol, XLogP of 16.31, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 22723550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).