N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline

C56H37N — CID 170141257

IUPACN-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)c3)c2)cc1
InChIInChI=1S/C56H37N/c1-2-12-38(13-3-1)41-16-10-18-47(35-41)57(46-29-24-40(25-30-46)56-37-44-15-5-7-21-50(44)52-22-8-9-23-53(52)56)48-19-11-17-42(36-48)43-27-31-51-45(34-43)28-33-54-49-20-6-4-14-39(49)26-32-55(51)54/h1-37H
InChIKeyIPGNFLKGKWMLCX-UHFFFAOYSA-N
MW723.92 g/mol
LogP15.92
Rot. Bonds6

About N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline

N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline (PubChem CID 170141257) has the molecular formula C56H37N and a molecular weight of 723.92 g/mol. Its IUPAC name is N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline.

Molecular Properties

Compound NameN-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
PubChem CID170141257
Molecular FormulaC56H37N
Molecular Weight723.92 g/mol
Exact Mass723.29
IUPAC NameN-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)c3)c2)cc1
InChIInChI=1S/C56H37N/c1-2-12-38(13-3-1)41-16-10-18-47(35-41)57(46-29-24-40(25-30-46)56-37-44-15-5-7-21-50(44)52-22-8-9-23-53(52)56)48-19-11-17-42(36-48)43-27-31-51-45(34-43)28-33-54-49-20-6-4-14-39(49)26-32-55(51)54/h1-37H
InChIKeyIPGNFLKGKWMLCX-UHFFFAOYSA-N
XLogP15.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.92
LogP ≤ 515.92
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-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449
4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170141753
N-(4-benzo[c]phenanthren-6-ylphenyl)-3-naphthalen-2-yl-N-(4-phenylphenyl)aniline
CID 167183283
3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159059412
N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline
CID 135299449
N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527319
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)naphthalen-2-amine
CID 170135686
3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline
CID 167182365
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324009
3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 170141071
3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566627

Frequently Asked Questions

What is the IUPAC name of N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline?
The IUPAC name of N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline (CID 170141257) is N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline.
What is the SMILES notation for N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline?
The canonical SMILES for N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline is c1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc(-c4ccc5c(ccc6c7ccccc7ccc56)c4)c3)c2)cc1.
What is the InChIKey of N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline?
The InChIKey is IPGNFLKGKWMLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N/c1-2-12-38(13-3-1)41-16-10-18-47(35-41)57(46-29-24-40(25-30-46)56-37-44-15-5-7-21-50(44)52-22-8-9-23-53(52)56)48-19-11-17-42(36-48)43-27-31-51-45(34-43)28-33-54-49-20-6-4-14-39(49)26-32-55(51)54/h1-37H.
What are the key properties of N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline?
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline has a molecular weight of 723.92 g/mol, XLogP of 15.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline is sourced from PubChem (CID 170141257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).