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

C43H28N2S — CID 166861794

IUPACN-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)c3cc4c(cn3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C43H28N2S/c1-2-8-29(9-3-1)30-18-22-35(23-19-30)45(43-27-40-38-12-6-7-13-41(38)46-42(40)28-44-43)36-24-20-31(21-25-36)34-17-16-33-15-14-32-10-4-5-11-37(32)39(33)26-34/h1-28H
InChIKeyGSNZAUNVAQCOBM-UHFFFAOYSA-N
MW604.78 g/mol
LogP12.56
Rot. Bonds5

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

N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-amine (PubChem CID 166861794) has the molecular formula C43H28N2S and a molecular weight of 604.78 g/mol. Its IUPAC name is N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-amine.

Molecular Properties

Compound NameN-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-amine
PubChem CID166861794
Molecular FormulaC43H28N2S
Molecular Weight604.78 g/mol
Exact Mass604.20
IUPAC NameN-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)c3cc4c(cn3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C43H28N2S/c1-2-8-29(9-3-1)30-18-22-35(23-19-30)45(43-27-40-38-12-6-7-13-41(38)46-42(40)28-44-43)36-24-20-31(21-25-36)34-17-16-33-15-14-32-10-4-5-11-37(32)39(33)26-34/h1-28H
InChIKeyGSNZAUNVAQCOBM-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

N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-c]pyridin-3-amine
CID 166861757
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916
N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 168747408
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-(4-dibenzothiophen-2-ylphenyl)-N-phenylnaphthalen-1-amine
CID 118405930
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]naphthalen-1-amine
CID 147348264
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604927

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-amine?
The IUPAC name of N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-amine (CID 166861794) is N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-amine.
What is the SMILES notation for N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-amine?
The canonical SMILES for N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)c3cc4c(cn3)sc3ccccc34)cc2)cc1.
What is the InChIKey of N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-amine?
The InChIKey is GSNZAUNVAQCOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2S/c1-2-8-29(9-3-1)30-18-22-35(23-19-30)45(43-27-40-38-12-6-7-13-41(38)46-42(40)28-44-43)36-24-20-31(21-25-36)34-17-16-33-15-14-32-10-4-5-11-37(32)39(33)26-34/h1-28H.
What are the key properties of N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-amine?
N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-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-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-3-amine is sourced from PubChem (CID 166861794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).