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

C54H34N2S — CID 168782012

IUPACN-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
SMILESc1ccc(-n2c3cc(-c4ccc(N(c5ccc6ccc7ccccc7c6c5)c5cccc6c5sc5ccccc56)cc4)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C54H34N2S/c1-2-13-40(14-3-1)56-51-33-39(27-31-45(51)47-32-26-37-12-5-7-16-44(37)53(47)56)35-23-28-41(29-24-35)55(50-19-10-18-48-46-17-8-9-20-52(46)57-54(48)50)42-30-25-38-22-21-36-11-4-6-15-43(36)49(38)34-42/h1-34H
InChIKeyBMOOZLCHOGGPOA-UHFFFAOYSA-N
MW742.95 g/mol
LogP15.75
Rot. Bonds5

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

N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine (PubChem CID 168782012) has the molecular formula C54H34N2S and a molecular weight of 742.95 g/mol. Its IUPAC name is N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
PubChem CID168782012
Molecular FormulaC54H34N2S
Molecular Weight742.95 g/mol
Exact Mass742.24
IUPAC NameN-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
SMILESc1ccc(-n2c3cc(-c4ccc(N(c5ccc6ccc7ccccc7c6c5)c5cccc6c5sc5ccccc56)cc4)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C54H34N2S/c1-2-13-40(14-3-1)56-51-33-39(27-31-45(51)47-32-26-37-12-5-7-16-44(37)53(47)56)35-23-28-41(29-24-35)55(50-19-10-18-48-46-17-8-9-20-52(46)57-54(48)50)42-30-25-38-22-21-36-11-4-6-15-43(36)49(38)34-42/h1-34H
InChIKeyBMOOZLCHOGGPOA-UHFFFAOYSA-N
XLogP15.75
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.95
LogP ≤ 515.75
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-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781972
N-naphthalen-2-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168782146
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781351
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
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 168781643
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
4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 168781565
N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 168781468
N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]naphtho[1,2-b][1]benzofuran-10-amine
CID 168781636

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine (CID 168782012) is N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine is c1ccc(-n2c3cc(-c4ccc(N(c5ccc6ccc7ccccc7c6c5)c5cccc6c5sc5ccccc56)cc4)ccc3c3ccc4ccccc4c32)cc1.
What is the InChIKey of N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine?
The InChIKey is BMOOZLCHOGGPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2S/c1-2-13-40(14-3-1)56-51-33-39(27-31-45(51)47-32-26-37-12-5-7-16-44(37)53(47)56)35-23-28-41(29-24-35)55(50-19-10-18-48-46-17-8-9-20-52(46)57-54(48)50)42-30-25-38-22-21-36-11-4-6-15-43(36)49(38)34-42/h1-34H.
What are the key properties of N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine?
N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine has a molecular weight of 742.95 g/mol, XLogP of 15.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 168782012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).