3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline

C62H41N — CID 167182365

IUPAC3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc(-c4ccccc4)c(-c4cc5ccccc5c5c4ccc4ccccc45)c3)c2)cc1
InChIInChI=1S/C62H41N/c1-3-16-42(17-4-1)46-23-15-24-50(38-46)63(49-33-30-45(31-34-49)59-39-47-21-8-10-25-52(47)56-28-13-14-29-57(56)59)51-35-37-53(43-18-5-2-6-19-43)61(41-51)60-40-48-22-9-12-27-55(48)62-54-26-11-7-20-44(54)32-36-58(60)62/h1-41H
InChIKeyZKLKEPFDMSMYPE-UHFFFAOYSA-N
MW800.02 g/mol
LogP17.59
Rot. Bonds7

About 3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline

3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline (PubChem CID 167182365) has the molecular formula C62H41N and a molecular weight of 800.02 g/mol. Its IUPAC name is 3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline.

Molecular Properties

Compound Name3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline
PubChem CID167182365
Molecular FormulaC62H41N
Molecular Weight800.02 g/mol
Exact Mass799.32
IUPAC Name3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc(-c4ccccc4)c(-c4cc5ccccc5c5c4ccc4ccccc45)c3)c2)cc1
InChIInChI=1S/C62H41N/c1-3-16-42(17-4-1)46-23-15-24-50(38-46)63(49-33-30-45(31-34-49)59-39-47-21-8-10-25-52(47)56-28-13-14-29-57(56)59)51-35-37-53(43-18-5-2-6-19-43)61(41-51)60-40-48-22-9-12-27-55(48)62-54-26-11-7-20-44(54)32-36-58(60)62/h1-41H
InChIKeyZKLKEPFDMSMYPE-UHFFFAOYSA-N
XLogP17.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.02
LogP ≤ 517.59
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-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
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,4-tris(4-phenylphenyl)aniline
CID 170054845
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449
N-[4-(2,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-2-amine
CID 167297488
3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 164832159
4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline
CID 167184316
N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527319
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
N-[3-(2-chrysen-6-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylnaphthalen-2-amine
CID 170141437
N-(4-naphthalen-1-ylphenyl)-3,4-di(phenanthren-9-yl)-N-(4-phenylphenyl)aniline
CID 170054592

Frequently Asked Questions

What is the IUPAC name of 3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline?
The IUPAC name of 3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline (CID 167182365) is 3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline.
What is the SMILES notation for 3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline?
The canonical SMILES for 3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline is c1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc(-c4ccccc4)c(-c4cc5ccccc5c5c4ccc4ccccc45)c3)c2)cc1.
What is the InChIKey of 3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline?
The InChIKey is ZKLKEPFDMSMYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N/c1-3-16-42(17-4-1)46-23-15-24-50(38-46)63(49-33-30-45(31-34-49)59-39-47-21-8-10-25-52(47)56-28-13-14-29-57(56)59)51-35-37-53(43-18-5-2-6-19-43)61(41-51)60-40-48-22-9-12-27-55(48)62-54-26-11-7-20-44(54)32-36-58(60)62/h1-41H.
What are the key properties of 3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline?
3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline has a molecular weight of 800.02 g/mol, XLogP of 17.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 167182365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).