N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine

C60H39NS — CID 167235379

IUPACN-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(-c3cc4ccccc4c4ccccc34)cc2N(c2ccc(-c3cccc(-c4ccc5ccccc5c4)c3)cc2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C60H39NS/c1-2-15-42(16-3-1)51-35-32-48(56-38-47-18-6-7-21-50(47)52-22-8-9-23-53(52)56)39-58(51)61(57-26-13-25-55-54-24-10-11-27-59(54)62-60(55)57)49-33-30-41(31-34-49)44-19-12-20-45(36-44)46-29-28-40-14-4-5-17-43(40)37-46/h1-39H
InChIKeyHTLPGWRBQGATDN-UHFFFAOYSA-N
MW806.05 g/mol
LogP17.65
Rot. Bonds7

About N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine

N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine (PubChem CID 167235379) has the molecular formula C60H39NS and a molecular weight of 806.05 g/mol. Its IUPAC name is N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine
PubChem CID167235379
Molecular FormulaC60H39NS
Molecular Weight806.05 g/mol
Exact Mass805.28
IUPAC NameN-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(-c3cc4ccccc4c4ccccc34)cc2N(c2ccc(-c3cccc(-c4ccc5ccccc5c4)c3)cc2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C60H39NS/c1-2-15-42(16-3-1)51-35-32-48(56-38-47-18-6-7-21-50(47)52-22-8-9-23-53(52)56)39-58(51)61(57-26-13-25-55-54-24-10-11-27-59(54)62-60(55)57)49-33-30-41(31-34-49)44-19-12-20-45(36-44)46-29-28-40-14-4-5-17-43(40)37-46/h1-39H
InChIKeyHTLPGWRBQGATDN-UHFFFAOYSA-N
XLogP17.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.05
LogP ≤ 517.65
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-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine
CID 167235763
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline
CID 167234194
N-(4-dibenzothiophen-3-yl-3-phenylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-4-amine;N-(4-dibenzothiophen-3-yl-3-phenylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine;N-(4-dibenzothiophen-3-yl-3-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine;N-(4-dibenzothiophen-3-yl-3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 161045899
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 166566107
N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167233880
N-(4-phenylnaphthalen-1-yl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605730
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
N-[2-[3-[N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 167087052
N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
CID 138718885
N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167234946
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003
N-(3-dibenzothiophen-4-ylphenyl)-5-naphthalen-2-yl-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-2-phenylaniline
CID 167234902

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine (CID 167235379) is N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine is c1ccc(-c2ccc(-c3cc4ccccc4c4ccccc34)cc2N(c2ccc(-c3cccc(-c4ccc5ccccc5c4)c3)cc2)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine?
The InChIKey is HTLPGWRBQGATDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NS/c1-2-15-42(16-3-1)51-35-32-48(56-38-47-18-6-7-21-50(47)52-22-8-9-23-53(52)56)39-58(51)61(57-26-13-25-55-54-24-10-11-27-59(54)62-60(55)57)49-33-30-41(31-34-49)44-19-12-20-45(36-44)46-29-28-40-14-4-5-17-43(40)37-46/h1-39H.
What are the key properties of N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine?
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine has a molecular weight of 806.05 g/mol, XLogP of 17.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 167235379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).