N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine

C52H40N2 — CID 142290169

IUPACN-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
SMILESC/C=C\c1c(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)cc3)cc2)cc2ccccc2c1C
InChIInChI=1S/C52H40N2/c1-3-16-47-37(2)46-23-12-10-17-40(46)35-51(47)53(42-19-6-4-7-20-42)44-31-27-38(28-32-44)39-29-33-45(34-30-39)54(43-21-8-5-9-22-43)52-36-41-18-11-13-24-48(41)49-25-14-15-26-50(49)52/h3-36H,1-2H3/b16-3-
InChIKeyATPQXOPWVQDOAH-XFQLMFQHSA-N
MW692.91 g/mol
LogP15.09
Rot. Bonds8

About N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine

N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine (PubChem CID 142290169) has the molecular formula C52H40N2 and a molecular weight of 692.91 g/mol. Its IUPAC name is N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine.

Molecular Properties

Compound NameN-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
PubChem CID142290169
Molecular FormulaC52H40N2
Molecular Weight692.91 g/mol
Exact Mass692.32
IUPAC NameN-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
SMILESC/C=C\c1c(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)cc3)cc2)cc2ccccc2c1C
InChIInChI=1S/C52H40N2/c1-3-16-47-37(2)46-23-12-10-17-40(46)35-51(47)53(42-19-6-4-7-20-42)44-31-27-38(28-32-44)39-29-33-45(34-30-39)54(43-21-8-5-9-22-43)52-36-41-18-11-13-24-48(41)49-25-14-15-26-50(49)52/h3-36H,1-2H3/b16-3-
InChIKeyATPQXOPWVQDOAH-XFQLMFQHSA-N
XLogP15.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 515.09
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

methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine
CID 91593050
N-phenyl-N-[4-[3-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine
CID 145256486
N-(4-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 156577401
N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine
CID 91467214
N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine
CID 90908670
N-[6-[4-(N-[4-[6-(N-phenanthren-9-ylanilino)naphthalen-2-yl]phenyl]anilino)phenyl]naphthalen-2-yl]-N-phenylphenanthren-9-amine
CID 59690812
N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)phenanthren-9-amine
CID 89067797
N-(4-chlorophenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 142730125
N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-9-amine
CID 163763918

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine?
The IUPAC name of N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine (CID 142290169) is N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine.
What is the SMILES notation for N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine?
The canonical SMILES for N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine is C/C=C\c1c(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)cc3)cc2)cc2ccccc2c1C.
What is the InChIKey of N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine?
The InChIKey is ATPQXOPWVQDOAH-XFQLMFQHSA-N. The full InChI is InChI=1S/C52H40N2/c1-3-16-47-37(2)46-23-12-10-17-40(46)35-51(47)53(42-19-6-4-7-20-42)44-31-27-38(28-32-44)39-29-33-45(34-30-39)54(43-21-8-5-9-22-43)52-36-41-18-11-13-24-48(41)49-25-14-15-26-50(49)52/h3-36H,1-2H3/b16-3-.
What are the key properties of N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine?
N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine has a molecular weight of 692.91 g/mol, XLogP of 15.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine is sourced from PubChem (CID 142290169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).