N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine

C50H40N2 — CID 88987275

IUPACN-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine
SMILESCC1C=C(N(C)c2ccc3cc4ccccc4cc3c2)C=CC1c1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C50H40N2/c1-35-29-46(51(2)47-25-22-43-30-39-14-8-9-15-40(39)31-44(43)34-47)27-28-50(35)38-20-23-45(24-21-38)52(49-26-19-37-13-6-7-16-41(37)33-49)48-18-10-17-42(32-48)36-11-4-3-5-12-36/h3-35,50H,1-2H3
InChIKeyUKPNIZSQUMPNPI-UHFFFAOYSA-N
MW668.88 g/mol
LogP13.59
Rot. Bonds7

About N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine

N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine (PubChem CID 88987275) has the molecular formula C50H40N2 and a molecular weight of 668.88 g/mol. Its IUPAC name is N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine.

Molecular Properties

Compound NameN-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine
PubChem CID88987275
Molecular FormulaC50H40N2
Molecular Weight668.88 g/mol
Exact Mass668.32
IUPAC NameN-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine
SMILESCC1C=C(N(C)c2ccc3cc4ccccc4cc3c2)C=CC1c1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C50H40N2/c1-35-29-46(51(2)47-25-22-43-30-39-14-8-9-15-40(39)31-44(43)34-47)27-28-50(35)38-20-23-45(24-21-38)52(49-26-19-37-13-6-7-16-41(37)33-49)48-18-10-17-42(32-48)36-11-4-3-5-12-36/h3-35,50H,1-2H3
InChIKeyUKPNIZSQUMPNPI-UHFFFAOYSA-N
XLogP13.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 513.59
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,4-dimethyl-N-[3-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline
CID 70848618
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
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-[3-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 121327966
N-methyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anthracen-2-amine
CID 59431583
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
N-methyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]naphthalen-2-amine;N-methyl-4-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 158523438
N-[4-[4-(dinaphthalen-2-ylamino)phenyl]phenyl]-N-methylnaphthalen-2-amine;N-[4-[4-(N-methyl-4-phenylanilino)phenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 161479413
3-naphthalen-2-yl-N,N-bis(4-phenylphenyl)aniline
CID 167236634
N-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
CID 166565645
3-naphthalen-2-yl-N-[3-(3-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167323928

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine?
The IUPAC name of N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine (CID 88987275) is N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine.
What is the SMILES notation for N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine?
The canonical SMILES for N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine is CC1C=C(N(C)c2ccc3cc4ccccc4cc3c2)C=CC1c1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine?
The InChIKey is UKPNIZSQUMPNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2/c1-35-29-46(51(2)47-25-22-43-30-39-14-8-9-15-40(39)31-44(43)34-47)27-28-50(35)38-20-23-45(24-21-38)52(49-26-19-37-13-6-7-16-41(37)33-49)48-18-10-17-42(32-48)36-11-4-3-5-12-36/h3-35,50H,1-2H3.
What are the key properties of N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine?
N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine has a molecular weight of 668.88 g/mol, XLogP of 13.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-methyl-4-[4-(N-naphthalen-2-yl-3-phenylanilino)phenyl]cyclohexa-1,5-dien-1-yl]anthracen-2-amine is sourced from PubChem (CID 88987275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).