N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline

C56H39N — CID 169062698

IUPACN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N(c3ccccc3)c3ccccc3-c3ccc4c(c3)c(-c3ccccc3)c(-c3ccccc3)c3ccccc34)c2)cc1
InChIInChI=1S/C56H39N/c1-6-20-40(21-7-1)45-36-46(41-22-8-2-9-23-41)38-48(37-45)57(47-28-14-5-15-29-47)54-33-19-18-30-49(54)44-34-35-51-50-31-16-17-32-52(50)55(42-24-10-3-11-25-42)56(53(51)39-44)43-26-12-4-13-27-43/h1-39H
InChIKeyMVXBAEJYJBYRJA-UHFFFAOYSA-N
MW725.94 g/mol
LogP15.80
Rot. Bonds8

About N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline

N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline (PubChem CID 169062698) has the molecular formula C56H39N and a molecular weight of 725.94 g/mol. Its IUPAC name is N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline.

Molecular Properties

Compound NameN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline
PubChem CID169062698
Molecular FormulaC56H39N
Molecular Weight725.94 g/mol
Exact Mass725.31
IUPAC NameN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N(c3ccccc3)c3ccccc3-c3ccc4c(c3)c(-c3ccccc3)c(-c3ccccc3)c3ccccc34)c2)cc1
InChIInChI=1S/C56H39N/c1-6-20-40(21-7-1)45-36-46(41-22-8-2-9-23-41)38-48(37-45)57(47-28-14-5-15-29-47)54-33-19-18-30-49(54)44-34-35-51-50-31-16-17-32-52(50)55(42-24-10-3-11-25-42)56(53(51)39-44)43-26-12-4-13-27-43/h1-39H
InChIKeyMVXBAEJYJBYRJA-UHFFFAOYSA-N
XLogP15.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.94
LogP ≤ 515.80
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,N-diphenyl-2-[2-(5,6,7,8-tetraphenylnaphthalen-2-yl)phenyl]aniline
CID 158236513
N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 169062413
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline
CID 169063751
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline
CID 169063469
2-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 155304911
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-3,5-diphenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064457
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-6-phenyl-N-(6-phenylnaphthalen-2-yl)naphthalen-2-amine
CID 169064136
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-6-phenylnaphthalen-2-amine
CID 169062758
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-2,4-diphenyl-N-(2-phenylphenyl)aniline
CID 169065535
4-N-[4-(9,10-diphenylanthracen-2-yl)naphthalen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;4-N-[5-(9,10-diphenylanthracen-2-yl)naphthalen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;1-N-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-N,4-N-diphenyl-4-N-(2-phenylphenyl)benzene-1,4-diamine;4-N-[4-[4-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;4-N-[2-(9,10-diphenylanthracen-2-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;4-N-[3-(9,10-diphenylanthracen-2-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 158021439
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-2-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)aniline
CID 169065141
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-2-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)aniline
CID 169064297

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline?
The IUPAC name of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline (CID 169062698) is N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline.
What is the SMILES notation for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline?
The canonical SMILES for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline is c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccccc3)c3ccccc3-c3ccc4c(c3)c(-c3ccccc3)c(-c3ccccc3)c3ccccc34)c2)cc1.
What is the InChIKey of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline?
The InChIKey is MVXBAEJYJBYRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N/c1-6-20-40(21-7-1)45-36-46(41-22-8-2-9-23-41)38-48(37-45)57(47-28-14-5-15-29-47)54-33-19-18-30-49(54)44-34-35-51-50-31-16-17-32-52(50)55(42-24-10-3-11-25-42)56(53(51)39-44)43-26-12-4-13-27-43/h1-39H.
What are the key properties of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline?
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline has a molecular weight of 725.94 g/mol, XLogP of 15.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline is sourced from PubChem (CID 169062698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).