N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine

C60H38N2S — CID 168781468

IUPACN-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-n2c3cc(-c4ccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccc6sc7ccccc7c6c5)cc4)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C60H38N2S/c1-2-14-44(15-3-1)62-57-37-42(27-33-52(57)54-34-26-40-12-4-7-17-49(40)60(54)62)39-22-28-45(29-23-39)61(47-32-35-59-56(38-47)53-20-10-11-21-58(53)63-59)46-30-24-41(25-31-46)55-36-43-13-5-6-16-48(43)50-18-8-9-19-51(50)55/h1-38H
InChIKeyRJRWZHWKVRMHTP-UHFFFAOYSA-N
MW819.05 g/mol
LogP17.42
Rot. Bonds6

About N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine

N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 168781468) has the molecular formula C60H38N2S and a molecular weight of 819.05 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine
PubChem CID168781468
Molecular FormulaC60H38N2S
Molecular Weight819.05 g/mol
Exact Mass818.28
IUPAC NameN-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-n2c3cc(-c4ccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccc6sc7ccccc7c6c5)cc4)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C60H38N2S/c1-2-14-44(15-3-1)62-57-37-42(27-33-52(57)54-34-26-40-12-4-7-17-49(40)60(54)62)39-22-28-45(29-23-39)61(47-32-35-59-56(38-47)53-20-10-11-21-58(53)63-59)46-30-24-41(25-31-46)55-36-43-13-5-6-16-48(43)50-18-8-9-19-51(50)55/h1-38H
InChIKeyRJRWZHWKVRMHTP-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-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 168781903
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-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline
CID 168782181
N-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
CID 168781993
N-dibenzothiophen-2-yl-11-phenyl-N-(3-phenylphenyl)benzo[a]carbazol-9-amine
CID 166847901
7-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 168781883
4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 168781565
N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 168781750
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 168781643
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 168781839
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

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine (CID 168781468) is N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine is c1ccc(-n2c3cc(-c4ccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccc6sc7ccccc7c6c5)cc4)ccc3c3ccc4ccccc4c32)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine?
The InChIKey is RJRWZHWKVRMHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2S/c1-2-14-44(15-3-1)62-57-37-42(27-33-52(57)54-34-26-40-12-4-7-17-49(40)60(54)62)39-22-28-45(29-23-39)61(47-32-35-59-56(38-47)53-20-10-11-21-58(53)63-59)46-30-24-41(25-31-46)55-36-43-13-5-6-16-48(43)50-18-8-9-19-51(50)55/h1-38H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine?
N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-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-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 168781468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).