N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine

C43H28N2S — CID 168738319

IUPACN-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4c(c3)sc3cnccc34)cc2)cc1
InChIInChI=1S/C43H28N2S/c1-2-8-29(9-3-1)30-14-18-33(19-15-30)45(35-22-23-39-40-24-25-44-28-43(40)46-42(39)27-35)34-20-16-31(17-21-34)41-26-32-10-4-5-11-36(32)37-12-6-7-13-38(37)41/h1-28H
InChIKeyJHCTXFPPLITUHE-UHFFFAOYSA-N
MW604.78 g/mol
LogP12.56
Rot. Bonds5

About N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine

N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine (PubChem CID 168738319) has the molecular formula C43H28N2S and a molecular weight of 604.78 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine
PubChem CID168738319
Molecular FormulaC43H28N2S
Molecular Weight604.78 g/mol
Exact Mass604.20
IUPAC NameN-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4c(c3)sc3cnccc34)cc2)cc1
InChIInChI=1S/C43H28N2S/c1-2-8-29(9-3-1)30-14-18-33(19-15-30)45(35-22-23-39-40-24-25-44-28-43(40)46-42(39)27-35)34-20-16-31(17-21-34)41-26-32-10-4-5-11-36(32)37-12-6-7-13-38(37)41/h1-28H
InChIKeyJHCTXFPPLITUHE-UHFFFAOYSA-N
XLogP12.56
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 512.56
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

4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 168737814
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-c]pyridin-7-amine
CID 166861466
N-(4-phenylnaphthalen-2-yl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-7-amine
CID 168738141
N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-6-amine
CID 166860561
N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine
CID 166861116
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 163818841
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
N-[4-([1]benzothiolo[2,3-c]pyridin-8-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 166861217
3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
CID 121327972
N-phenyl-N-[4-[6-(N-(4-phenylphenyl)anilino)naphthalen-1-yl]phenyl]dibenzothiophen-3-amine
CID 166917554
N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167234946
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine (CID 168738319) is N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine is c1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4c(c3)sc3cnccc34)cc2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine?
The InChIKey is JHCTXFPPLITUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2S/c1-2-8-29(9-3-1)30-14-18-33(19-15-30)45(35-22-23-39-40-24-25-44-28-43(40)46-42(39)27-35)34-20-16-31(17-21-34)41-26-32-10-4-5-11-36(32)37-12-6-7-13-38(37)41/h1-28H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine?
N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine has a molecular weight of 604.78 g/mol, XLogP of 12.56, 5 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-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine is sourced from PubChem (CID 168738319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).