N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine

C35H25N — CID 140898012

IUPACN-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine
SMILESCc1cccc(N(c2cc3ccccc3c3ccccc23)c2cccc3ccc4ccccc4c23)c1
InChIInChI=1S/C35H25N/c1-24-10-8-14-28(22-24)36(33-19-9-13-26-21-20-25-11-2-5-16-30(25)35(26)33)34-23-27-12-3-4-15-29(27)31-17-6-7-18-32(31)34/h2-23H,1H3
InChIKeyMWYBIGCSDQKBHB-UHFFFAOYSA-N
MW459.59 g/mol
LogP10.08
Rot. Bonds3

About N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine

N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine (PubChem CID 140898012) has the molecular formula C35H25N and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine
PubChem CID140898012
Molecular FormulaC35H25N
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC NameN-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine
SMILESCc1cccc(N(c2cc3ccccc3c3ccccc23)c2cccc3ccc4ccccc4c23)c1
InChIInChI=1S/C35H25N/c1-24-10-8-14-28(22-24)36(33-19-9-13-26-21-20-25-11-2-5-16-30(25)35(26)33)34-23-27-12-3-4-15-29(27)31-17-6-7-18-32(31)34/h2-23H,1H3
InChIKeyMWYBIGCSDQKBHB-UHFFFAOYSA-N
XLogP10.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-N-phenanthren-2-ylphenanthren-1-amine
CID 140898016
N,N-bis(3-methylphenyl)chrysen-6-amine
CID 23520689
N-(3-methylphenyl)-N-phenanthren-3-ylphenanthren-2-amine
CID 140898025
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
N-(2-methylphenyl)-N-phenanthren-4-ylphenanthren-1-amine
CID 140898010
1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)naphthalene-1,3-diamine
CID 18941763
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
CID 165110589
2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine
CID 164533977
1-N,5-N-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 20754061
N-chrysen-6-yl-N-phenyldibenzofuran-2-amine;6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(3-methylphenyl)chrysene-6,12-diamine;6-N,12-N-di(dibenzofuran-2-yl)-2,8-dimethyl-6-N,12-N-diphenylchrysene-6,12-diamine
CID 158655750
N-(4-methylphenyl)-N-phenylphenanthren-1-amine
CID 140898022
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine?
The IUPAC name of N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine (CID 140898012) is N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine.
What is the SMILES notation for N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine?
The canonical SMILES for N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine is Cc1cccc(N(c2cc3ccccc3c3ccccc23)c2cccc3ccc4ccccc4c23)c1.
What is the InChIKey of N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine?
The InChIKey is MWYBIGCSDQKBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N/c1-24-10-8-14-28(22-24)36(33-19-9-13-26-21-20-25-11-2-5-16-30(25)35(26)33)34-23-27-12-3-4-15-29(27)31-17-6-7-18-32(31)34/h2-23H,1H3.
What are the key properties of N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine?
N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine has a molecular weight of 459.59 g/mol, XLogP of 10.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine is sourced from PubChem (CID 140898012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).