2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline

C58H39N — CID 142614538

IUPAC2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccccc3-c3ccc4ccc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C58H39N/c1-2-14-40(15-3-1)49-18-8-9-19-50(49)42-30-34-47(35-31-42)59(48-36-32-44(33-37-48)57-38-45-17-5-7-21-52(45)54-23-10-11-24-55(54)57)58-25-13-12-22-53(58)46-29-28-43-27-26-41-16-4-6-20-51(41)56(43)39-46/h1-39H
InChIKeyIPCOIOJZJKSPSR-UHFFFAOYSA-N
MW749.96 g/mol
LogP16.44
Rot. Bonds7

About 2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline

2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline (PubChem CID 142614538) has the molecular formula C58H39N and a molecular weight of 749.96 g/mol. Its IUPAC name is 2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
PubChem CID142614538
Molecular FormulaC58H39N
Molecular Weight749.96 g/mol
Exact Mass749.31
IUPAC Name2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccccc3-c3ccc4ccc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C58H39N/c1-2-14-40(15-3-1)49-18-8-9-19-50(49)42-30-34-47(35-31-42)59(48-36-32-44(33-37-48)57-38-45-17-5-7-21-52(45)54-23-10-11-24-55(54)57)58-25-13-12-22-53(58)46-29-28-43-27-26-41-16-4-6-20-51(41)56(43)39-46/h1-39H
InChIKeyIPCOIOJZJKSPSR-UHFFFAOYSA-N
XLogP16.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 516.44
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-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
CID 170136192
2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 170141194
N-[4-(3-chrysen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170142122
N-(4-phenanthren-9-ylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-2-(4-phenylphenyl)aniline
CID 172527338
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-6-amine
CID 170135459
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
CID 170141173
5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 167235413
N-(3-phenanthren-9-ylphenyl)-2-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 167266019
N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167234610
N-[2-(3,4-diphenylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)phenanthren-3-amine
CID 177080996
2-(4-chrysen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 170675794

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The IUPAC name of 2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline (CID 142614538) is 2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The canonical SMILES for 2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline is c1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccccc3-c3ccc4ccc5ccccc5c4c3)cc2)cc1.
What is the InChIKey of 2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The InChIKey is IPCOIOJZJKSPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N/c1-2-14-40(15-3-1)49-18-8-9-19-50(49)42-30-34-47(35-31-42)59(48-36-32-44(33-37-48)57-38-45-17-5-7-21-52(45)54-23-10-11-24-55(54)57)58-25-13-12-22-53(58)46-29-28-43-27-26-41-16-4-6-20-51(41)56(43)39-46/h1-39H.
What are the key properties of 2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline has a molecular weight of 749.96 g/mol, XLogP of 16.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 142614538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).