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

C43H28N2S — CID 168737814

IUPAC4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)sc3cnccc34)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C43H28N2S/c1-2-9-33(10-3-1)45(34-19-14-29(15-20-34)31-18-23-39-40-24-25-44-28-43(40)46-42(39)27-31)35-21-16-30(17-22-35)41-26-32-8-4-5-11-36(32)37-12-6-7-13-38(37)41/h1-28H
InChIKeyKUVFZVSVVXVNMY-UHFFFAOYSA-N
MW604.78 g/mol
LogP12.56
Rot. Bonds5

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

4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline (PubChem CID 168737814) has the molecular formula C43H28N2S and a molecular weight of 604.78 g/mol. Its IUPAC name is 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline.

Molecular Properties

Compound Name4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
PubChem CID168737814
Molecular FormulaC43H28N2S
Molecular Weight604.78 g/mol
Exact Mass604.20
IUPAC Name4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)sc3cnccc34)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C43H28N2S/c1-2-9-33(10-3-1)45(34-19-14-29(15-20-34)31-18-23-39-40-24-25-44-28-43(40)46-42(39)27-31)35-21-16-30(17-22-35)41-26-32-8-4-5-11-36(32)37-12-6-7-13-38(37)41/h1-28H
InChIKeyKUVFZVSVVXVNMY-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-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine
CID 168738319
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-[4-([1]benzothiolo[3,2-c]pyridin-7-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166860803
N-(4-dibenzothiophen-3-ylphenyl)-3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 166566706
N-[4-[3-([1]benzothiolo[3,2-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121295306
N,4-diphenyl-N-[4-(7-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 118186820
N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-6-amine
CID 166860561
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
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
N-[4-[4-[3-([1]benzothiolo[2,3-c]pyridin-8-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121295285

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline?
The IUPAC name of 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline (CID 168737814) is 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline.
What is the SMILES notation for 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline?
The canonical SMILES for 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline is c1ccc(N(c2ccc(-c3ccc4c(c3)sc3cnccc34)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline?
The InChIKey is KUVFZVSVVXVNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2S/c1-2-9-33(10-3-1)45(34-19-14-29(15-20-34)31-18-23-39-40-24-25-44-28-43(40)46-42(39)27-31)35-21-16-30(17-22-35)41-26-32-8-4-5-11-36(32)37-12-6-7-13-38(37)41/h1-28H.
What are the key properties of 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline?
4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline 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 4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline is sourced from PubChem (CID 168737814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).