methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine

C53H40N2 — CID 160578886

IUPACmethane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
SMILESC.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)cc3)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C52H36N2.CH4/c1-3-17-41(18-4-1)53(51-35-39-15-7-9-21-45(39)47-23-11-13-25-49(47)51)43-31-27-37(28-32-43)38-29-33-44(34-30-38)54(42-19-5-2-6-20-42)52-36-40-16-8-10-22-46(40)48-24-12-14-26-50(48)52;/h1-36H;1H4
InChIKeyRBMXZODAGDESDX-UHFFFAOYSA-N
MW704.92 g/mol
LogP15.54
Rot. Bonds7

About methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine

methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine (PubChem CID 160578886) has the molecular formula C53H40N2 and a molecular weight of 704.92 g/mol. Its IUPAC name is methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine.

Molecular Properties

Compound Namemethane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
PubChem CID160578886
Molecular FormulaC53H40N2
Molecular Weight704.92 g/mol
Exact Mass704.32
IUPAC Namemethane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
SMILESC.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)cc3)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C52H36N2.CH4/c1-3-17-41(18-4-1)53(51-35-39-15-7-9-21-45(39)47-23-11-13-25-49(47)51)43-31-27-37(28-32-43)38-29-33-44(34-30-38)54(42-19-5-2-6-20-42)52-36-40-16-8-10-22-46(40)48-24-12-14-26-50(48)52;/h1-36H;1H4
InChIKeyRBMXZODAGDESDX-UHFFFAOYSA-N
XLogP15.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 515.54
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,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
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-[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-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
N-(3,5-diphenylphenyl)-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 177079916
N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 156578695
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine;N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]pyren-4-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine;4-phenyl-N-[4-(3-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]aniline
CID 158650281
4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-2-ylanilino)anilino]phenyl]phenyl]-1-N-phenylbenzene-1,4-diamine;4-N-naphthalen-2-yl-1-N-[4-[4-[4-[naphthalen-2-yl(phenanthren-9-yl)amino]-N-phenanthren-9-ylanilino]phenyl]phenyl]-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine;1-N-naphthalen-1-yl-1-N-[4-[4-[N-naphthalen-1-yl-4-(N-phenanthren-9-ylanilino)anilino]phenyl]phenyl]-4-N-phenanthren-9-yl-4-N-phenylbenzene-1,4-diamine
CID 160725263
9-N,10-N-di(phenanthren-9-yl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 20665524

Frequently Asked Questions

What is the IUPAC name of methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine?
The IUPAC name of methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine (CID 160578886) is methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine.
What is the SMILES notation for methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine?
The canonical SMILES for methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine is C.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cc5ccccc5c5ccccc45)cc3)cc2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine?
The InChIKey is RBMXZODAGDESDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2.CH4/c1-3-17-41(18-4-1)53(51-35-39-15-7-9-21-45(39)47-23-11-13-25-49(47)51)43-31-27-37(28-32-43)38-29-33-44(34-30-38)54(42-19-5-2-6-20-42)52-36-40-16-8-10-22-46(40)48-24-12-14-26-50(48)52;/h1-36H;1H4.
What are the key properties of methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine?
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine has a molecular weight of 704.92 g/mol, XLogP of 15.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine is sourced from PubChem (CID 160578886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).