8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine

C36H23N3OS — CID 90050097

IUPAC8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine
SMILESCOc1ccc2sc3ccnc(-c4ccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)cc4)c3c2c1
InChIInChI=1S/C36H23N3OS/c1-40-27-15-18-31-28(21-27)33-32(41-31)19-20-37-34(33)24-9-7-23(8-10-24)30-17-14-26-12-11-25-13-16-29(22-5-3-2-4-6-22)38-35(25)36(26)39-30/h2-21H,1H3
InChIKeyJNQSGPMQFPJPBC-UHFFFAOYSA-N
MW545.67 g/mol
LogP9.56
Rot. Bonds4

About 8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine

8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine (PubChem CID 90050097) has the molecular formula C36H23N3OS and a molecular weight of 545.67 g/mol. Its IUPAC name is 8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Name8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine
PubChem CID90050097
Molecular FormulaC36H23N3OS
Molecular Weight545.67 g/mol
Exact Mass545.16
IUPAC Name8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine
SMILESCOc1ccc2sc3ccnc(-c4ccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)cc4)c3c2c1
InChIInChI=1S/C36H23N3OS/c1-40-27-15-18-31-28(21-27)33-32(41-31)19-20-37-34(33)24-9-7-23(8-10-24)30-17-14-26-12-11-25-13-16-29(22-5-3-2-4-6-22)38-35(25)36(26)39-30/h2-21H,1H3
InChIKeyJNQSGPMQFPJPBC-UHFFFAOYSA-N
XLogP9.56
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine (CID 90050097) is 8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine is COc1ccc2sc3ccnc(-c4ccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)cc4)c3c2c1.
What is the InChIKey of 8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is JNQSGPMQFPJPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3OS/c1-40-27-15-18-31-28(21-27)33-32(41-31)19-20-37-34(33)24-9-7-23(8-10-24)30-17-14-26-12-11-25-13-16-29(22-5-3-2-4-6-22)38-35(25)36(26)39-30/h2-21H,1H3.
What are the key properties of 8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine?
8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 545.67 g/mol, XLogP of 9.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 90050097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).