N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine

C48H36N2 — CID 118516716

IUPACN-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc4ccc5c(N(c6ccccc6)c6cccc(C)c6)ccc6ccc3c4c65)cc2)c1
InChIInChI=1S/C48H36N2/c1-33-11-9-17-41(31-33)49(38-13-5-3-6-14-38)40-25-19-35(20-26-40)43-27-21-36-23-29-45-46(30-24-37-22-28-44(43)47(36)48(37)45)50(39-15-7-4-8-16-39)42-18-10-12-34(2)32-42/h3-32H,1-2H3
InChIKeyDNSCDFIJGQYGHA-UHFFFAOYSA-N
MW640.83 g/mol
LogP13.81
Rot. Bonds7

About N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine

N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine (PubChem CID 118516716) has the molecular formula C48H36N2 and a molecular weight of 640.83 g/mol. Its IUPAC name is N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
PubChem CID118516716
Molecular FormulaC48H36N2
Molecular Weight640.83 g/mol
Exact Mass640.29
IUPAC NameN-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc4ccc5c(N(c6ccccc6)c6cccc(C)c6)ccc6ccc3c4c65)cc2)c1
InChIInChI=1S/C48H36N2/c1-33-11-9-17-41(31-33)49(38-13-5-3-6-14-38)40-25-19-35(20-26-40)43-27-21-36-23-29-45-46(30-24-37-22-28-44(43)47(36)48(37)45)50(39-15-7-4-8-16-39)42-18-10-12-34(2)32-42/h3-32H,1-2H3
InChIKeyDNSCDFIJGQYGHA-UHFFFAOYSA-N
XLogP13.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
1-N,6-N-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 165065666
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline
CID 118012236
1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129063016
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062537
9-ethyl-3-N-[6-[3-methyl-5-(N-[4-[4-(N-(3-methylphenyl)anilino)-N-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino)phenyl]pyren-1-yl]-6-N-naphthalen-1-yl-3-N,6-N-diphenylcarbazole-3,6-diamine
CID 130271558
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-methylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-phenylpyren-1-amine
CID 159949961
N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 58750828
N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)-4-phenylanilino)-2-phenylphenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 20758364
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
1-N-[4-[4-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 158590649

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine?
The IUPAC name of N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine (CID 118516716) is N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine.
What is the SMILES notation for N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine?
The canonical SMILES for N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine is Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc4ccc5c(N(c6ccccc6)c6cccc(C)c6)ccc6ccc3c4c65)cc2)c1.
What is the InChIKey of N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine?
The InChIKey is DNSCDFIJGQYGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2/c1-33-11-9-17-41(31-33)49(38-13-5-3-6-14-38)40-25-19-35(20-26-40)43-27-21-36-23-29-45-46(30-24-37-22-28-44(43)47(36)48(37)45)50(39-15-7-4-8-16-39)42-18-10-12-34(2)32-42/h3-32H,1-2H3.
What are the key properties of N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine?
N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine has a molecular weight of 640.83 g/mol, XLogP of 13.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine is sourced from PubChem (CID 118516716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).