4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine

C58H50N4 — CID 145380915

IUPAC4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
SMILESCC1=CCC=CC(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)=C1
InChIInChI=1S/C58H50N4/c1-44-17-13-14-26-56(41-44)60(47-20-7-4-8-21-47)53-35-29-50(30-36-53)59(51-31-37-54(38-32-51)61(48-22-9-5-10-23-48)57-27-15-18-45(2)42-57)52-33-39-55(40-34-52)62(49-24-11-6-12-25-49)58-28-16-19-46(3)43-58/h4-12,14-43H,13H2,1-3H3
InChIKeyOIAQMAUEJVOHSZ-UHFFFAOYSA-N
MW803.07 g/mol
LogP16.64
Rot. Bonds12

About 4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine

4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine (PubChem CID 145380915) has the molecular formula C58H50N4 and a molecular weight of 803.07 g/mol. Its IUPAC name is 4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
PubChem CID145380915
Molecular FormulaC58H50N4
Molecular Weight803.07 g/mol
Exact Mass802.40
IUPAC Name4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
SMILESCC1=CCC=CC(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)=C1
InChIInChI=1S/C58H50N4/c1-44-17-13-14-26-56(41-44)60(47-20-7-4-8-21-47)53-35-29-50(30-36-53)59(51-31-37-54(38-32-51)61(48-22-9-5-10-23-48)57-27-15-18-45(2)42-57)52-33-39-55(40-34-52)62(49-24-11-6-12-25-49)58-28-16-19-46(3)43-58/h4-12,14-43H,13H2,1-3H3
InChIKeyOIAQMAUEJVOHSZ-UHFFFAOYSA-N
XLogP16.64
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.07
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine with MolForge

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Related Compounds

ethane;3-methyl-N,N-diphenylaniline
CID 145208007
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
4-methyl-N,N-diphenylaniline;3-methyl-N-(3-methylphenyl)-N-(4-methylphenyl)aniline;N-methyl-N-phenylaniline;4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 160844016
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
5,5,8,8-tetramethyl-N-(3-methylphenyl)-N-phenyl-6,7-dihydronaphthalen-2-amine
CID 142500873
1-N,5-N-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 20754061
1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59738736
N-[4-[(1R)-4-(N-[4-[3,5-bis[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)cyclohexa-2,4-dien-1-yl]phenyl]-3-methyl-N-phenylaniline
CID 118554549

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine (CID 145380915) is 4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine is CC1=CCC=CC(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)=C1.
What is the InChIKey of 4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
The InChIKey is OIAQMAUEJVOHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50N4/c1-44-17-13-14-26-56(41-44)60(47-20-7-4-8-21-47)53-35-29-50(30-36-53)59(51-31-37-54(38-32-51)61(48-22-9-5-10-23-48)57-27-15-18-45(2)42-57)52-33-39-55(40-34-52)62(49-24-11-6-12-25-49)58-28-16-19-46(3)43-58/h4-12,14-43H,13H2,1-3H3.
What are the key properties of 4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine has a molecular weight of 803.07 g/mol, XLogP of 16.64, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 145380915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).