benzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine

C66H58N2 — CID 142054012

IUPACbenzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine
SMILESCc1ccc(N(C2=c3ccccc3=C(N(c3ccccc3)c3ccc(C)cc3)C3CC=CC=C23)c2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C40H34N2.2C13H12/c1-29-21-25-33(26-22-29)41(31-13-5-3-6-14-31)39-35-17-9-11-19-37(35)40(38-20-12-10-18-36(38)39)42(32-15-7-4-8-16-32)34-27-23-30(2)24-28-34;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h3-19,21-28,38H,20H2,1-2H3;2*1-10H,11H2
InChIKeyQGQWJFOGHVHPGT-UHFFFAOYSA-N
MW879.20 g/mol
LogP15.27
Rot. Bonds10

About benzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine

benzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine (PubChem CID 142054012) has the molecular formula C66H58N2 and a molecular weight of 879.20 g/mol. Its IUPAC name is benzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine.

Molecular Properties

Compound Namebenzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine
PubChem CID142054012
Molecular FormulaC66H58N2
Molecular Weight879.20 g/mol
Exact Mass878.46
IUPAC Namebenzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine
SMILESCc1ccc(N(C2=c3ccccc3=C(N(c3ccccc3)c3ccc(C)cc3)C3CC=CC=C23)c2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C40H34N2.2C13H12/c1-29-21-25-33(26-22-29)41(31-13-5-3-6-14-31)39-35-17-9-11-19-37(35)40(38-20-12-10-18-36(38)39)42(32-15-7-4-8-16-32)34-27-23-30(2)24-28-34;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h3-19,21-28,38H,20H2,1-2H3;2*1-10H,11H2
InChIKeyQGQWJFOGHVHPGT-UHFFFAOYSA-N
XLogP15.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.20
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-[4-(N-(6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 155105871
3-(1,3-diethyl-5-methylcyclohexyl)-10-N-(4-ethylphenyl)-9-N,10-N-bis(4-methylphenyl)-9-N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-1,9a-dihydroanthracene-9,10-diamine;ethane
CID 143254543
1-benzyl-4-methylbenzene;toluene
CID 144690555
benzylbenzene;propane;toluene
CID 90753545
ethane;tris(4-methyl-N,N-diphenylaniline)
CID 159159918
N-(4-ethylphenyl)-4-methyl-N-phenylaniline
CID 58800452
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 139514263
4-methyl-N-phenyl-N-(4-prop-2-ynylphenyl)aniline
CID 141313098

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine?
The IUPAC name of benzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine (CID 142054012) is benzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine.
What is the SMILES notation for benzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine?
The canonical SMILES for benzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine is Cc1ccc(N(C2=c3ccccc3=C(N(c3ccccc3)c3ccc(C)cc3)C3CC=CC=C23)c2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine?
The InChIKey is QGQWJFOGHVHPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2.2C13H12/c1-29-21-25-33(26-22-29)41(31-13-5-3-6-14-31)39-35-17-9-11-19-37(35)40(38-20-12-10-18-36(38)39)42(32-15-7-4-8-16-32)34-27-23-30(2)24-28-34;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h3-19,21-28,38H,20H2,1-2H3;2*1-10H,11H2.
What are the key properties of benzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine?
benzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine has a molecular weight of 879.20 g/mol, XLogP of 15.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenyl-1,9a-dihydroanthracene-9,10-diamine is sourced from PubChem (CID 142054012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).