N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline

C68H47N — CID 169062709

IUPACN-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(-c6ccccc6)c(-c6ccccc6)c6ccccc6c5c4)cc3)c3c(-c4ccccc4)cccc3-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C68H47N/c1-7-22-49(23-8-1)58-45-43-57(47-64(58)52-28-13-4-14-29-52)69(68-59(50-24-9-2-10-25-50)36-21-37-60(68)51-26-11-3-12-27-51)56-41-38-48(39-42-56)55-40-44-63-65(46-55)61-34-19-20-35-62(61)66(53-30-15-5-16-31-53)67(63)54-32-17-6-18-33-54/h1-47H
InChIKeyNMJZCEGFDWAUPP-UHFFFAOYSA-N
MW878.13 g/mol
LogP19.13
Rot. Bonds10

About N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline

N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline (PubChem CID 169062709) 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-(3,4-diphenylphenyl)-2,6-diphenylaniline.

Molecular Properties

Compound NameN-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline
PubChem CID169062709
Molecular FormulaC68H47N
Molecular Weight878.13 g/mol
Exact Mass877.37
IUPAC NameN-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(-c6ccccc6)c(-c6ccccc6)c6ccccc6c5c4)cc3)c3c(-c4ccccc4)cccc3-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C68H47N/c1-7-22-49(23-8-1)58-45-43-57(47-64(58)52-28-13-4-14-29-52)69(68-59(50-24-9-2-10-25-50)36-21-37-60(68)51-26-11-3-12-27-51)56-41-38-48(39-42-56)55-40-44-63-65(46-55)61-34-19-20-35-62(61)66(53-30-15-5-16-31-53)67(63)54-32-17-6-18-33-54/h1-47H
InChIKeyNMJZCEGFDWAUPP-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-3-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2,6-diphenylaniline
CID 169062930
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-(2,4-diphenylphenyl)phenyl]-4-phenylaniline
CID 169062596
N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-3,4-diphenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064902
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 169063252
10-[4-[3-[3-[4-(3,4-diphenylphenyl)-N-[10-[4-[3-[3-[N-[10-(4-phenylphenyl)phenanthren-9-yl]-4-[4-(2-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]phenanthren-9-yl]anilino]phenyl]phenyl]phenyl]-N-phenyl-N-[3-phenyl-4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 155305411
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline
CID 169063751
N-[4-(9,10-diphenylphenanthren-4-yl)phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 169062763
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(2,3-diphenylphenyl)phenyl]-3-phenylaniline
CID 169062227
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(2,6-diphenylphenyl)-9-methyl-9-phenylfluoren-3-amine
CID 169064747
N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 169062413

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline?
The IUPAC name of N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline (CID 169062709) is N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline.
What is the SMILES notation for N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline?
The canonical SMILES for N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(-c6ccccc6)c(-c6ccccc6)c6ccccc6c5c4)cc3)c3c(-c4ccccc4)cccc3-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline?
The InChIKey is NMJZCEGFDWAUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H47N/c1-7-22-49(23-8-1)58-45-43-57(47-64(58)52-28-13-4-14-29-52)69(68-59(50-24-9-2-10-25-50)36-21-37-60(68)51-26-11-3-12-27-51)56-41-38-48(39-42-56)55-40-44-63-65(46-55)61-34-19-20-35-62(61)66(53-30-15-5-16-31-53)67(63)54-32-17-6-18-33-54/h1-47H.
What are the key properties of N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline?
N-[4-(9,10-diphenylphenanthren-3-yl)phenyl]-N-(3,4-diphenylphenyl)-2,6-diphenylaniline 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-(3,4-diphenylphenyl)-2,6-diphenylaniline is sourced from PubChem (CID 169062709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).