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

C66H44N2 — CID 170303126

IUPACN-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
SMILESc1ccc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6c5ccc5ccccc56)c4)c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c23)cc1
InChIInChI=1S/C66H44N2/c1-3-19-45(20-4-1)55-33-16-22-47-23-17-35-60(66(47)55)58-30-10-13-37-63(58)68(51-27-15-24-48(43-51)53-32-18-34-56-52-28-8-7-21-46(52)39-41-57(53)56)62-36-12-9-29-54(62)49-40-42-65-61(44-49)59-31-11-14-38-64(59)67(65)50-25-5-2-6-26-50/h1-44H
InChIKeyQPOREJNGMKUSFE-UHFFFAOYSA-N
MW865.09 g/mol
LogP18.38
Rot. Bonds8

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

N-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 170303126) has the molecular formula C66H44N2 and a molecular weight of 865.09 g/mol. Its IUPAC name is N-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
PubChem CID170303126
Molecular FormulaC66H44N2
Molecular Weight865.09 g/mol
Exact Mass864.35
IUPAC NameN-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
SMILESc1ccc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6c5ccc5ccccc56)c4)c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c23)cc1
InChIInChI=1S/C66H44N2/c1-3-19-45(20-4-1)55-33-16-22-47-23-17-35-60(66(47)55)58-30-10-13-37-63(58)68(51-27-15-24-48(43-51)53-32-18-34-56-52-28-8-7-21-46(52)39-41-57(53)56)62-36-12-9-29-54(62)49-40-42-65-61(44-49)59-31-11-14-38-64(59)67(65)50-25-5-2-6-26-50/h1-44H
InChIKeyQPOREJNGMKUSFE-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-[3-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]-2-(4-phenylphenyl)aniline
CID 170297250
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)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170303122
N-phenyl-N-[3-(9-phenylcarbazol-3-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170297416
N,2-diphenyl-N-[4-[8-(9-phenylcarbazol-3-yl)naphthalen-1-yl]phenyl]aniline
CID 169016116
2-(4-tert-butylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 170298069
N-[2-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine
CID 170298890
N-[2-(4-tert-butylphenyl)phenyl]-9-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]carbazol-2-amine
CID 170297134
2-(9,9-dimethylfluoren-2-yl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170304316
N-(3-naphthalen-1-ylphenyl)-9-phenyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]carbazol-3-amine
CID 172501638
N-(4-naphthalen-2-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170303084
N,4-diphenyl-N-[4-[8-(9-phenylcarbazol-3-yl)naphthalen-1-yl]phenyl]aniline
CID 169016056

Frequently Asked Questions

What is the IUPAC name of N-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?
The IUPAC name of N-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (CID 170303126) is N-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.
What is the SMILES notation for N-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?
The canonical SMILES for N-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is c1ccc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6c5ccc5ccccc56)c4)c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c23)cc1.
What is the InChIKey of N-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?
The InChIKey is QPOREJNGMKUSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N2/c1-3-19-45(20-4-1)55-33-16-22-47-23-17-35-60(66(47)55)58-30-10-13-37-63(58)68(51-27-15-24-48(43-51)53-32-18-34-56-52-28-8-7-21-46(52)39-41-57(53)56)62-36-12-9-29-54(62)49-40-42-65-61(44-49)59-31-11-14-38-64(59)67(65)50-25-5-2-6-26-50/h1-44H.
What are the key properties of N-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?
N-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]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)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 170303126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).