N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine

C56H39N — CID 170140982

IUPACN-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
SMILESC1=CCCC(c2cc(N(c3cccc(-c4ccccc4)c3)c3ccc4ccc5ccccc5c4c3)ccc2-c2ccc3ccc4c5ccccc5ccc4c3c2)=C1
InChIInChI=1S/C56H39N/c1-3-12-38(13-4-1)44-18-11-19-46(34-44)57(47-29-26-42-23-22-40-16-8-10-21-50(40)56(42)36-47)48-30-33-51(55(37-48)39-14-5-2-6-15-39)45-25-24-43-28-31-52-49-20-9-7-17-41(49)27-32-53(52)54(43)35-45/h1-5,7-14,16-37H,6,15H2
InChIKeyWQISQPLKBRLNIN-UHFFFAOYSA-N
MW725.94 g/mol
LogP15.99
Rot. Bonds6

About N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine

N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine (PubChem CID 170140982) has the molecular formula C56H39N and a molecular weight of 725.94 g/mol. Its IUPAC name is N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine.

Molecular Properties

Compound NameN-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
PubChem CID170140982
Molecular FormulaC56H39N
Molecular Weight725.94 g/mol
Exact Mass725.31
IUPAC NameN-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
SMILESC1=CCCC(c2cc(N(c3cccc(-c4ccccc4)c3)c3ccc4ccc5ccccc5c4c3)ccc2-c2ccc3ccc4c5ccccc5ccc4c3c2)=C1
InChIInChI=1S/C56H39N/c1-3-12-38(13-4-1)44-18-11-19-46(34-44)57(47-29-26-42-23-22-40-16-8-10-21-50(40)56(42)36-47)48-30-33-51(55(37-48)39-14-5-2-6-15-39)45-25-24-43-28-31-52-49-20-9-7-17-41(49)27-32-53(52)54(43)35-45/h1-5,7-14,16-37H,6,15H2
InChIKeyWQISQPLKBRLNIN-UHFFFAOYSA-N
XLogP15.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.94
LogP ≤ 515.99
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

2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167235532
N-(3,4-diphenylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 177081123
4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170141753
N-phenanthren-3-yl-N-(3-phenylphenyl)chrysen-2-amine
CID 170136248
8-cyclohexa-1,3-dien-1-yl-N,N-dinaphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-5-phenyltriphenylen-2-amine
CID 89083816
2-(8-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)-N-(3-phenanthren-1-ylphenyl)aniline
CID 170301381
3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 170141071
N-(3,4-diphenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenanthren-3-amine
CID 177080967
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449
2-N,9-N-diphenyl-2-N,9-N-bis(3-phenylphenyl)chrysene-2,9-diamine
CID 170410338
3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline
CID 167182365

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine?
The IUPAC name of N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine (CID 170140982) is N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine.
What is the SMILES notation for N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine?
The canonical SMILES for N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine is C1=CCCC(c2cc(N(c3cccc(-c4ccccc4)c3)c3ccc4ccc5ccccc5c4c3)ccc2-c2ccc3ccc4c5ccccc5ccc4c3c2)=C1.
What is the InChIKey of N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine?
The InChIKey is WQISQPLKBRLNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N/c1-3-12-38(13-4-1)44-18-11-19-46(34-44)57(47-29-26-42-23-22-40-16-8-10-21-50(40)56(42)36-47)48-30-33-51(55(37-48)39-14-5-2-6-15-39)45-25-24-43-28-31-52-49-20-9-7-17-41(49)27-32-53(52)54(43)35-45/h1-5,7-14,16-37H,6,15H2.
What are the key properties of N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine?
N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine has a molecular weight of 725.94 g/mol, XLogP of 15.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine is sourced from PubChem (CID 170140982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).