N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline

C66H44N2 — CID 170303122

IUPACN-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
SMILESc1ccc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc4)c4cccc(-c5cccc6c5ccc5ccccc56)c4)c23)cc1
InChIInChI=1S/C66H44N2/c1-3-17-46(18-4-1)56-30-14-20-48-21-15-32-62(66(48)56)60-28-10-11-33-63(60)67(53-25-13-22-50(43-53)55-29-16-31-57-54-26-8-7-19-47(54)37-41-58(55)57)52-39-35-45(36-40-52)49-38-42-61-59-27-9-12-34-64(59)68(65(61)44-49)51-23-5-2-6-24-51/h1-44H
InChIKeyMHCSFEIVVVJGHI-UHFFFAOYSA-N
MW865.09 g/mol
LogP18.38
Rot. Bonds8

About N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline

N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline (PubChem CID 170303122) has the molecular formula C66H44N2 and a molecular weight of 865.09 g/mol. Its IUPAC name is N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline.

Molecular Properties

Compound NameN-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
PubChem CID170303122
Molecular FormulaC66H44N2
Molecular Weight865.09 g/mol
Exact Mass864.35
IUPAC NameN-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
SMILESc1ccc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc4)c4cccc(-c5cccc6c5ccc5ccccc56)c4)c23)cc1
InChIInChI=1S/C66H44N2/c1-3-17-46(18-4-1)56-30-14-20-48-21-15-32-62(66(48)56)60-28-10-11-33-63(60)67(53-25-13-22-50(43-53)55-29-16-31-57-54-26-8-7-19-47(54)37-41-58(55)57)52-39-35-45(36-40-52)49-38-42-61-59-27-9-12-34-64(59)68(65(61)44-49)51-23-5-2-6-24-51/h1-44H
InChIKeyMHCSFEIVVVJGHI-UHFFFAOYSA-N
XLogP18.38
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.09
LogP ≤ 518.38
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-(4-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170303107
N-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170303126
N-phenyl-N-[3-(9-phenylcarbazol-3-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170297416
N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-(3-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501079
N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]-2-(4-phenylphenyl)aniline
CID 170297250
N-(4-phenanthren-2-ylphenyl)-9-phenyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]carbazol-2-amine
CID 172501369
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-[3-(9-phenylcarbazol-4-yl)phenyl]phenyl]naphthalen-1-amine
CID 167195982
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]naphthalen-1-amine
CID 167195242
N-(4-naphthalen-1-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170303156
2-dibenzofuran-1-yl-N-[3-(9-phenylcarbazol-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170298543
N-(4-naphthalen-2-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170303084
2-dibenzothiophen-1-yl-N-[3-(9-phenylcarbazol-2-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170298734

Frequently Asked Questions

What is the IUPAC name of N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline?
The IUPAC name of N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline (CID 170303122) is N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline.
What is the SMILES notation for N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline?
The canonical SMILES for N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline is c1ccc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc4)c4cccc(-c5cccc6c5ccc5ccccc56)c4)c23)cc1.
What is the InChIKey of N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline?
The InChIKey is MHCSFEIVVVJGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N2/c1-3-17-46(18-4-1)56-30-14-20-48-21-15-32-62(66(48)56)60-28-10-11-33-63(60)67(53-25-13-22-50(43-53)55-29-16-31-57-54-26-8-7-19-47(54)37-41-58(55)57)52-39-35-45(36-40-52)49-38-42-61-59-27-9-12-34-64(59)68(65(61)44-49)51-23-5-2-6-24-51/h1-44H.
What are the key properties of N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline?
N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline has a molecular weight of 865.09 g/mol, XLogP of 18.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline is sourced from PubChem (CID 170303122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).