N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine

C60H38N2S — CID 168781972

IUPACN-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
SMILESc1ccc(-n2c3cc(-c4ccc(N(c5ccc(-c6ccc7ccc8ccccc8c7c6)cc5)c5cccc6c5sc5ccccc56)cc4)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C60H38N2S/c1-2-13-46(14-3-1)62-57-38-45(30-35-51(57)53-36-29-42-12-5-7-16-50(42)59(53)62)40-27-33-48(34-28-40)61(56-19-10-18-54-52-17-8-9-20-58(52)63-60(54)56)47-31-25-39(26-32-47)44-24-23-43-22-21-41-11-4-6-15-49(41)55(43)37-44/h1-38H
InChIKeyINTAZJSBGHFEMM-UHFFFAOYSA-N
MW819.05 g/mol
LogP17.42
Rot. Bonds6

About N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine

N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine (PubChem CID 168781972) has the molecular formula C60H38N2S and a molecular weight of 819.05 g/mol. Its IUPAC name is N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
PubChem CID168781972
Molecular FormulaC60H38N2S
Molecular Weight819.05 g/mol
Exact Mass818.28
IUPAC NameN-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
SMILESc1ccc(-n2c3cc(-c4ccc(N(c5ccc(-c6ccc7ccc8ccccc8c7c6)cc5)c5cccc6c5sc5ccccc56)cc4)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C60H38N2S/c1-2-13-46(14-3-1)62-57-38-45(30-35-51(57)53-36-29-42-12-5-7-16-50(42)59(53)62)40-27-33-48(34-28-40)61(56-19-10-18-54-52-17-8-9-20-58(52)63-60(54)56)47-31-25-39(26-32-47)44-24-23-43-22-21-41-11-4-6-15-49(41)55(43)37-44/h1-38H
InChIKeyINTAZJSBGHFEMM-UHFFFAOYSA-N
XLogP17.42
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.05
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168782012
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781351
N-naphthalen-2-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168782146
N-phenanthren-9-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781823
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
CID 168781344
6-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 168781429
N-dibenzothiophen-1-yl-6-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781396
N-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
CID 168781993
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 168781643
4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 168781565
4-dibenzothiophen-2-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 168781954
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]naphthalen-1-amine
CID 168781710

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine (CID 168781972) is N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine is c1ccc(-n2c3cc(-c4ccc(N(c5ccc(-c6ccc7ccc8ccccc8c7c6)cc5)c5cccc6c5sc5ccccc56)cc4)ccc3c3ccc4ccccc4c32)cc1.
What is the InChIKey of N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine?
The InChIKey is INTAZJSBGHFEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2S/c1-2-13-46(14-3-1)62-57-38-45(30-35-51(57)53-36-29-42-12-5-7-16-50(42)59(53)62)40-27-33-48(34-28-40)61(56-19-10-18-54-52-17-8-9-20-58(52)63-60(54)56)47-31-25-39(26-32-47)44-24-23-43-22-21-41-11-4-6-15-49(41)55(43)37-44/h1-38H.
What are the key properties of N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine?
N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine has a molecular weight of 819.05 g/mol, XLogP of 17.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 168781972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).