N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline

C68H47N — CID 169062596

IUPACN-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(-c6ccccc6)c(-c6ccccc6)c6ccccc6c5c4)cc3)c3ccc(-c4ccc(-c5ccccc5)cc4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C68H47N/c1-6-18-48(19-7-1)50-30-38-58(39-31-50)69(60-42-34-53(35-43-60)61-44-36-56(49-20-8-2-9-21-49)46-65(61)52-22-10-3-11-23-52)59-40-32-51(33-41-59)57-37-45-64-66(47-57)62-28-16-17-29-63(62)67(54-24-12-4-13-25-54)68(64)55-26-14-5-15-27-55/h1-47H
InChIKeyOEUVMPPQKUEQQQ-UHFFFAOYSA-N
MW878.13 g/mol
LogP19.13
Rot. Bonds10

About N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline

N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline (PubChem CID 169062596) has the molecular formula C68H47N and a molecular weight of 878.13 g/mol. Its IUPAC name is N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline
PubChem CID169062596
Molecular FormulaC68H47N
Molecular Weight878.13 g/mol
Exact Mass877.37
IUPAC NameN-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(-c6ccccc6)c(-c6ccccc6)c6ccccc6c5c4)cc3)c3ccc(-c4ccc(-c5ccccc5)cc4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C68H47N/c1-6-18-48(19-7-1)50-30-38-58(39-31-50)69(60-42-34-53(35-43-60)61-44-36-56(49-20-8-2-9-21-49)46-65(61)52-22-10-3-11-23-52)59-40-32-51(33-41-59)57-37-45-64-66(47-57)62-28-16-17-29-63(62)67(54-24-12-4-13-25-54)68(64)55-26-14-5-15-27-55/h1-47H
InChIKeyOEUVMPPQKUEQQQ-UHFFFAOYSA-N
XLogP19.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.13
LogP ≤ 519.13
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-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 169063252
N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-3,4-diphenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169063649
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,4-diphenylaniline
CID 169061959
N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2,6-diphenylaniline
CID 169062930
N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline
CID 169062709
N-[4-(9,10-diphenylphenanthren-4-yl)phenyl]-4-(3,4-diphenylphenyl)-N-phenylaniline
CID 169062049
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(2,4-diphenylphenyl)-2,4-diphenylaniline
CID 169063064
N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 169062413
N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline
CID 169063744
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline
CID 169063751
4-[10-[10-(3,4-diphenylphenyl)anthracen-9-yl]anthracen-9-yl]-N,N-diphenylaniline
CID 58160974
N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-3,4-diphenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064902

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline?
The IUPAC name of N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline (CID 169062596) is N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline.
What is the SMILES notation for N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline?
The canonical SMILES for N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(-c6ccccc6)c(-c6ccccc6)c6ccccc6c5c4)cc3)c3ccc(-c4ccc(-c5ccccc5)cc4-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline?
The InChIKey is OEUVMPPQKUEQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H47N/c1-6-18-48(19-7-1)50-30-38-58(39-31-50)69(60-42-34-53(35-43-60)61-44-36-56(49-20-8-2-9-21-49)46-65(61)52-22-10-3-11-23-52)59-40-32-51(33-41-59)57-37-45-64-66(47-57)62-28-16-17-29-63(62)67(54-24-12-4-13-25-54)68(64)55-26-14-5-15-27-55/h1-47H.
What are the key properties of N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline?
N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline has a molecular weight of 878.13 g/mol, XLogP of 19.13, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-phenylaniline is sourced from PubChem (CID 169062596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).