N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine

C66H48N2 — CID 121322653

IUPACN-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine
SMILESCc1cc(-c2ccc(N(c3ccccc3-c3ccccc3)c3cc4ccccc4c4ccccc34)c(C)c2)ccc1N(c1ccccc1-c1ccccc1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C66H48N2/c1-45-41-49(37-39-61(45)67(63-35-19-17-29-55(63)47-21-5-3-6-22-47)65-43-51-25-9-11-27-53(51)57-31-13-15-33-59(57)65)50-38-40-62(46(2)42-50)68(64-36-20-18-30-56(64)48-23-7-4-8-24-48)66-44-52-26-10-12-28-54(52)58-32-14-16-34-60(58)66/h3-44H,1-2H3
InChIKeyHOYFIEDUWOGXAK-UHFFFAOYSA-N
MW869.12 g/mol
LogP18.86
Rot. Bonds9

About N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine

N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine (PubChem CID 121322653) has the molecular formula C66H48N2 and a molecular weight of 869.12 g/mol. Its IUPAC name is N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine
PubChem CID121322653
Molecular FormulaC66H48N2
Molecular Weight869.12 g/mol
Exact Mass868.38
IUPAC NameN-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine
SMILESCc1cc(-c2ccc(N(c3ccccc3-c3ccccc3)c3cc4ccccc4c4ccccc34)c(C)c2)ccc1N(c1ccccc1-c1ccccc1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C66H48N2/c1-45-41-49(37-39-61(45)67(63-35-19-17-29-55(63)47-21-5-3-6-22-47)65-43-51-25-9-11-27-53(51)57-31-13-15-33-59(57)65)50-38-40-62(46(2)42-50)68(64-36-20-18-30-56(64)48-23-7-4-8-24-48)66-44-52-26-10-12-28-54(52)58-32-14-16-34-60(58)66/h3-44H,1-2H3
InChIKeyHOYFIEDUWOGXAK-UHFFFAOYSA-N
XLogP18.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.12
LogP ≤ 518.86
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

N-(2-phenylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 172502818
N-[4-[4-[2-(9,9-dimethylfluoren-2-yl)-N-phenanthren-9-ylanilino]-3-methylphenyl]-2-methylphenyl]-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]phenanthren-9-amine
CID 121323060
2-methyl-4-[3-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline;N-[2-methyl-4-[3-methyl-4-(2-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-methylphenyl)naphthalen-1-amine;N-[2-methyl-4-[3-methyl-4-(2-methyl-N-naphthalen-2-ylanilino)phenyl]phenyl]-N-(2-methylphenyl)naphthalen-2-amine;N-[2-methyl-4-[3-methyl-4-(2-methyl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(2-methylphenyl)phenanthren-9-amine;2-methyl-4-[3-methyl-4-(N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-phenylaniline;2-methyl-4-[3-methyl-4-(N-(2-methylphenyl)-4-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(4-phenylphenyl)aniline;2-methyl-4-[3-methyl-4-(N-(2-phenylphenyl)anilino)phenyl]-N-phenyl-N-(2-phenylphenyl)aniline
CID 162178861
N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine
CID 170136320
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine
CID 169062597
N-[4-[4-(2-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-2-yl)anilino)-3-methylphenyl]-2-methylphenyl]-N-(2-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-amine;N-[4-[4-(2-dibenzofuran-2-yl-N-phenanthren-9-ylanilino)-3-methylphenyl]-2-methylphenyl]-N-(2-dibenzofuran-2-ylphenyl)phenanthren-9-amine;N-(2-dibenzofuran-2-ylphenyl)-4-[4-[N-(2-dibenzofuran-2-ylphenyl)-4-(4-phenylphenyl)anilino]-3-methylphenyl]-2-methyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 161051331
2-methyl-4-[3-methyl-4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]-N-(3-methyl-4-phenylphenyl)-N-(2-phenylphenyl)aniline
CID 121323397
N-(2,5-diphenylphenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 164529185
N-[4-[4-[N-(9,9-dimethylfluoren-2-yl)-2-methyl-6-(4-phenylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-9,9-dimethyl-N-[2-methyl-6-(4-phenylphenyl)phenyl]fluoren-2-amine;N-[4-[4-[N-(9,9-diphenylfluoren-2-yl)-2-(4-phenylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-9,9-diphenyl-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine;2-methyl-N-[2-methyl-4-[3-methyl-4-[N-[2-methyl-6-(4-phenylphenyl)phenyl]-4-(4-phenylphenyl)anilino]phenyl]phenyl]-6-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline;N-[2-methyl-4-[3-methyl-4-[2-methyl-N-phenanthren-9-yl-6-(4-phenylphenyl)anilino]phenyl]phenyl]-N-[2-methyl-6-(4-phenylphenyl)phenyl]phenanthren-9-amine;N-[2-methyl-4-[3-methyl-4-[N-phenanthren-9-yl-2-(4-phenylphenyl)anilino]phenyl]phenyl]-N-[2-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 159157797
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 172502552
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine
CID 58421128
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-6-amine
CID 170135459

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine?
The IUPAC name of N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine (CID 121322653) is N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine?
The canonical SMILES for N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine is Cc1cc(-c2ccc(N(c3ccccc3-c3ccccc3)c3cc4ccccc4c4ccccc34)c(C)c2)ccc1N(c1ccccc1-c1ccccc1)c1cc2ccccc2c2ccccc12.
What is the InChIKey of N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine?
The InChIKey is HOYFIEDUWOGXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N2/c1-45-41-49(37-39-61(45)67(63-35-19-17-29-55(63)47-21-5-3-6-22-47)65-43-51-25-9-11-27-53(51)57-31-13-15-33-59(57)65)50-38-40-62(46(2)42-50)68(64-36-20-18-30-56(64)48-23-7-4-8-24-48)66-44-52-26-10-12-28-54(52)58-32-14-16-34-60(58)66/h3-44H,1-2H3.
What are the key properties of N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine?
N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine has a molecular weight of 869.12 g/mol, XLogP of 18.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[3-methyl-4-(N-phenanthren-9-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)phenanthren-9-amine is sourced from PubChem (CID 121322653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).