N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline

C58H39N — CID 142614676

IUPACN,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3cccc(-c4cc5ccccc5c5ccccc45)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C58H39N/c1-3-17-40(18-4-1)51-34-33-48(39-58(51)41-19-5-2-6-20-41)59(46-25-15-23-42(35-46)56-37-44-21-7-9-27-49(44)52-29-11-13-31-54(52)56)47-26-16-24-43(36-47)57-38-45-22-8-10-28-50(45)53-30-12-14-32-55(53)57/h1-39H
InChIKeyVSOIITBYGUFEQJ-UHFFFAOYSA-N
MW749.96 g/mol
LogP16.44
Rot. Bonds7

About N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline

N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline (PubChem CID 142614676) has the molecular formula C58H39N and a molecular weight of 749.96 g/mol. Its IUPAC name is N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline.

Molecular Properties

Compound NameN,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline
PubChem CID142614676
Molecular FormulaC58H39N
Molecular Weight749.96 g/mol
Exact Mass749.31
IUPAC NameN,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3cccc(-c4cc5ccccc5c5ccccc45)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C58H39N/c1-3-17-40(18-4-1)51-34-33-48(39-58(51)41-19-5-2-6-20-41)59(46-25-15-23-42(35-46)56-37-44-21-7-9-27-49(44)52-29-11-13-31-54(52)56)47-26-16-24-43(36-47)57-38-45-22-8-10-28-50(45)53-30-12-14-32-55(53)57/h1-39H
InChIKeyVSOIITBYGUFEQJ-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

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
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline
CID 20735938
N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 167264768
4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170141753
4-benzo[c]phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)-N,3-diphenylaniline
CID 167184316
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-(3,4-diphenylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 177081123
N-(4-naphthalen-1-ylphenyl)-3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 162481190
3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566666
3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline
CID 170054845

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline?
The IUPAC name of N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline (CID 142614676) is N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline.
What is the SMILES notation for N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline?
The canonical SMILES for N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline is c1ccc(-c2ccc(N(c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3cccc(-c4cc5ccccc5c5ccccc45)c3)cc2-c2ccccc2)cc1.
What is the InChIKey of N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline?
The InChIKey is VSOIITBYGUFEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N/c1-3-17-40(18-4-1)51-34-33-48(39-58(51)41-19-5-2-6-20-41)59(46-25-15-23-42(35-46)56-37-44-21-7-9-27-49(44)52-29-11-13-31-54(52)56)47-26-16-24-43(36-47)57-38-45-22-8-10-28-50(45)53-30-12-14-32-55(53)57/h1-39H.
What are the key properties of N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline?
N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline 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 N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline is sourced from PubChem (CID 142614676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).