4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine

C40H36N2 — CID 139606577

IUPAC4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine
SMILESCc1ccc(N(c2cccc(C)c2)c2cc3c4c(cc(N(c5ccc(C)cc5)c5cccc(C)c5)cc4c2)CC3)cc1
InChIInChI=1S/C40H36N2/c1-27-11-17-34(18-12-27)41(36-9-5-7-29(3)21-36)38-23-31-15-16-32-24-39(26-33(25-38)40(31)32)42(35-19-13-28(2)14-20-35)37-10-6-8-30(4)22-37/h5-14,17-26H,15-16H2,1-4H3
InChIKeyMZZFXUIECMPMGQ-UHFFFAOYSA-N
MW544.74 g/mol
LogP11.11
Rot. Bonds6

About 4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine

4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine (PubChem CID 139606577) has the molecular formula C40H36N2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine.

Molecular Properties

Compound Name4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine
PubChem CID139606577
Molecular FormulaC40H36N2
Molecular Weight544.74 g/mol
Exact Mass544.29
IUPAC Name4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine
SMILESCc1ccc(N(c2cccc(C)c2)c2cc3c4c(cc(N(c5ccc(C)cc5)c5cccc(C)c5)cc4c2)CC3)cc1
InChIInChI=1S/C40H36N2/c1-27-11-17-34(18-12-27)41(36-9-5-7-29(3)21-36)38-23-31-15-16-32-24-39(26-33(25-38)40(31)32)42(35-19-13-28(2)14-20-35)37-10-6-8-30(4)22-37/h5-14,17-26H,15-16H2,1-4H3
InChIKeyMZZFXUIECMPMGQ-UHFFFAOYSA-N
XLogP11.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
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4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-N-[4-[N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-(4-methyl-N-(4-methylphenyl)anilino)anilino]phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 144971641
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 158470830
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
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
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CID 100923468
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
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CID 144536774

Frequently Asked Questions

What is the IUPAC name of 4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine?
The IUPAC name of 4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine (CID 139606577) is 4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine.
What is the SMILES notation for 4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine?
The canonical SMILES for 4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine is Cc1ccc(N(c2cccc(C)c2)c2cc3c4c(cc(N(c5ccc(C)cc5)c5cccc(C)c5)cc4c2)CC3)cc1.
What is the InChIKey of 4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine?
The InChIKey is MZZFXUIECMPMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2/c1-27-11-17-34(18-12-27)41(36-9-5-7-29(3)21-36)38-23-31-15-16-32-24-39(26-33(25-38)40(31)32)42(35-19-13-28(2)14-20-35)37-10-6-8-30(4)22-37/h5-14,17-26H,15-16H2,1-4H3.
What are the key properties of 4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine?
4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine has a molecular weight of 544.74 g/mol, XLogP of 11.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine is sourced from PubChem (CID 139606577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).