N-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline

C68H46N2 — CID 172502544

IUPACN-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccccc2-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc(-c3cccc4c5ccccc5n(-c5ccccc5)c34)c2)cc1
InChIInChI=1S/C68H46N2/c1-3-21-47(22-4-1)54-28-9-10-30-57(54)59-32-12-13-33-60(59)62-35-15-17-39-66(62)69(52-43-41-48(42-44-52)65-46-50-23-7-8-29-55(50)58-31-11-14-34-61(58)65)53-27-19-24-49(45-53)56-37-20-38-64-63-36-16-18-40-67(63)70(68(56)64)51-25-5-2-6-26-51/h1-46H
InChIKeyBLMWAZFNTFLMTE-UHFFFAOYSA-N
MW891.13 g/mol
LogP18.89
Rot. Bonds9

About N-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline

N-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline (PubChem CID 172502544) has the molecular formula C68H46N2 and a molecular weight of 891.13 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline
PubChem CID172502544
Molecular FormulaC68H46N2
Molecular Weight891.13 g/mol
Exact Mass890.37
IUPAC NameN-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccccc2-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc(-c3cccc4c5ccccc5n(-c5ccccc5)c34)c2)cc1
InChIInChI=1S/C68H46N2/c1-3-21-47(22-4-1)54-28-9-10-30-57(54)59-32-12-13-33-60(59)62-35-15-17-39-66(62)69(52-43-41-48(42-44-52)65-46-50-23-7-8-29-55(50)58-31-11-14-34-61(58)65)53-27-19-24-49(45-53)56-37-20-38-64-63-36-16-18-40-67(63)70(68(56)64)51-25-5-2-6-26-51/h1-46H
InChIKeyBLMWAZFNTFLMTE-UHFFFAOYSA-N
XLogP18.89
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.13
LogP ≤ 518.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172502247
N-(4-naphthalen-1-ylphenyl)-N-[4-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501807
N-(4-carbazol-9-ylphenyl)-2-phenyl-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline
CID 164790763
N-[3-(9-phenylcarbazol-3-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 172502793
N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]naphthalen-2-amine
CID 168788792
N-(3-dibenzofuran-1-ylphenyl)-N-[4-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170298481
N-(3-naphthalen-1-ylphenyl)-9-phenyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]carbazol-3-amine
CID 172501638
N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172503183
N-(4-carbazol-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168789636
N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
CID 166660342
N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
CID 166659716
N-phenanthren-9-yl-N-[3-(9-phenylcarbazol-1-yl)phenyl]dibenzofuran-1-amine
CID 164790713

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline (CID 172502544) is N-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline is c1ccc(-c2ccccc2-c2ccccc2-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc(-c3cccc4c5ccccc5n(-c5ccccc5)c34)c2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline?
The InChIKey is BLMWAZFNTFLMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N2/c1-3-21-47(22-4-1)54-28-9-10-30-57(54)59-32-12-13-33-60(59)62-35-15-17-39-66(62)69(52-43-41-48(42-44-52)65-46-50-23-7-8-29-55(50)58-31-11-14-34-61(58)65)53-27-19-24-49(45-53)56-37-20-38-64-63-36-16-18-40-67(63)70(68(56)64)51-25-5-2-6-26-51/h1-46H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline?
N-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline has a molecular weight of 891.13 g/mol, XLogP of 18.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-9-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 172502544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).