1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine

C45H34N2 — CID 59431779

IUPAC1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
SMILESCN(c1ccc(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C45H34N2/c1-46(45-43-24-10-8-18-37(43)30-38-19-9-11-25-44(38)45)39-26-28-40(29-27-39)47(41-22-12-20-35(31-41)33-14-4-2-5-15-33)42-23-13-21-36(32-42)34-16-6-3-7-17-34/h2-32H,1H3
InChIKeyAWRSUFXSVAIZSY-UHFFFAOYSA-N
MW602.78 g/mol
LogP12.56
Rot. Bonds7

About 1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine

1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine (PubChem CID 59431779) has the molecular formula C45H34N2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
PubChem CID59431779
Molecular FormulaC45H34N2
Molecular Weight602.78 g/mol
Exact Mass602.27
IUPAC Name1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
SMILESCN(c1ccc(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C45H34N2/c1-46(45-43-24-10-8-18-37(43)30-38-19-9-11-25-44(38)45)39-26-28-40(29-27-39)47(41-22-12-20-35(31-41)33-14-4-2-5-15-33)42-23-13-21-36(32-42)34-16-6-3-7-17-34/h2-32H,1H3
InChIKeyAWRSUFXSVAIZSY-UHFFFAOYSA-N
XLogP12.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anthracen-9-amine;N-methyl-3-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;N-methyl-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 158086380
1-N-anthracen-2-yl-1-N-methyl-4-N-phenyl-4-N-(3-phenylphenyl)benzene-1,4-diamine;1-N-anthracen-9-yl-1-N-methyl-4-N-phenyl-4-N-(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-4-N-phenyl-1-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
CID 159221437
1-N-methyl-1-N-(4-methylanthracen-9-yl)-4-N-phenyl-4-N-(3-phenylphenyl)benzene-1,4-diamine
CID 89265087
N-[4-[4-(dinaphthalen-1-ylamino)phenyl]phenyl]-N-methylanthracen-9-amine;N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]-N-naphthalen-1-ylnaphthalen-1-amine;N-[4-[4-(N-methyl-4-phenylanilino)phenyl]phenyl]-N-naphthalen-1-ylnaphthalen-1-amine
CID 160818621
1-N-anthracen-2-yl-1-N-methyl-4-N-(4-methylphenyl)-4-N-phenylbenzene-1,4-diamine;1-N-anthracen-9-yl-1-N-methyl-4-N-(4-methylphenyl)-4-N-phenylbenzene-1,4-diamine;1-N-methyl-4-N-(4-methylphenyl)-4-N-phenyl-1-N-(3-phenylphenyl)benzene-1,4-diamine
CID 158312498
N-[4-[4-(dinaphthalen-2-ylamino)phenyl]phenyl]-N-methylanthracen-9-amine
CID 59431812
N-methyl-N-[4-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]phenyl]anthracen-2-amine;N-methyl-N-[4-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]phenyl]anthracen-9-amine
CID 158787356
N-methyl-N-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]anthracen-2-amine;N-methyl-N-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]anthracen-9-amine
CID 158426731
N-methyl-N-phenylanthracen-9-amine
CID 22944738
1-N-methyl-4-N,4-N-dinaphthalen-2-yl-1-N-(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-dinaphthalen-2-yl-1-N-(4-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N,4-N,4-N-trinaphthalen-2-ylbenzene-1,4-diamine
CID 159683309
N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59431911
N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 59431625

Frequently Asked Questions

What is the IUPAC name of 1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine (CID 59431779) is 1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine is CN(c1ccc(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine?
The InChIKey is AWRSUFXSVAIZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2/c1-46(45-43-24-10-8-18-37(43)30-38-19-9-11-25-44(38)45)39-26-28-40(29-27-39)47(41-22-12-20-35(31-41)33-14-4-2-5-15-33)42-23-13-21-36(32-42)34-16-6-3-7-17-34/h2-32H,1H3.
What are the key properties of 1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine?
1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine has a molecular weight of 602.78 g/mol, XLogP of 12.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 59431779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).