4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline

C56H37N — CID 167184316

IUPAC4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline
SMILESc1ccc(-c2cc(N(c3ccccc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)ccc2-c2ccc3ccc4ccc5ccccc5c4c3c2)cc1
InChIInChI=1S/C56H37N/c1-3-13-38(14-4-1)54-37-47(33-34-49(54)44-28-25-41-24-27-42-26-23-39-15-7-10-20-50(39)56(42)55(41)36-44)57(45-17-5-2-6-18-45)46-31-29-40(30-32-46)53-35-43-16-8-9-19-48(43)51-21-11-12-22-52(51)53/h1-37H
InChIKeyLVURWPSQUHOXRS-UHFFFAOYSA-N
MW723.92 g/mol
LogP15.92
Rot. Bonds6

About 4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline

4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline (PubChem CID 167184316) has the molecular formula C56H37N and a molecular weight of 723.92 g/mol. Its IUPAC name is 4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline.

Molecular Properties

Compound Name4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline
PubChem CID167184316
Molecular FormulaC56H37N
Molecular Weight723.92 g/mol
Exact Mass723.29
IUPAC Name4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline
SMILESc1ccc(-c2cc(N(c3ccccc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)ccc2-c2ccc3ccc4ccc5ccccc5c4c3c2)cc1
InChIInChI=1S/C56H37N/c1-3-13-38(14-4-1)54-37-47(33-34-49(54)44-28-25-41-24-27-42-26-23-39-15-7-10-20-50(39)56(42)55(41)36-44)57(45-17-5-2-6-18-45)46-31-29-40(30-32-46)53-35-43-16-8-9-19-48(43)51-21-11-12-22-52(51)53/h1-37H
InChIKeyLVURWPSQUHOXRS-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-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine
CID 177100465
4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170141753
N-[4-(2,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-2-amine
CID 167297488
N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline
CID 142614676
3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline
CID 167182365
N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 167264768
4-naphtho[2,1-b][1]benzofuran-3-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline
CID 170126534
N-(4-benzo[g]phenanthren-4-ylphenyl)-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 167183300
3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 164832159
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054

Frequently Asked Questions

What is the IUPAC name of 4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline?
The IUPAC name of 4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline (CID 167184316) is 4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline.
What is the SMILES notation for 4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline?
The canonical SMILES for 4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline is c1ccc(-c2cc(N(c3ccccc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)ccc2-c2ccc3ccc4ccc5ccccc5c4c3c2)cc1.
What is the InChIKey of 4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline?
The InChIKey is LVURWPSQUHOXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N/c1-3-13-38(14-4-1)54-37-47(33-34-49(54)44-28-25-41-24-27-42-26-23-39-15-7-10-20-50(39)56(42)55(41)36-44)57(45-17-5-2-6-18-45)46-31-29-40(30-32-46)53-35-43-16-8-9-19-48(43)51-21-11-12-22-52(51)53/h1-37H.
What are the key properties of 4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline?
4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline 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 4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline is sourced from PubChem (CID 167184316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).