8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine

C30H21N3OS — CID 71277937

IUPAC8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine
SMILESCc1sc(C)c(-c2nccc3oc4ccc(-c5ccnc6c5ccc5cccnc56)cc4c23)c1C
InChIInChI=1S/C30H21N3OS/c1-16-17(2)35-18(3)26(16)30-27-23-15-20(7-9-24(23)34-25(27)11-14-33-30)21-10-13-32-29-22(21)8-6-19-5-4-12-31-28(19)29/h4-15H,1-3H3
InChIKeyZTWVVLHVYFDMMM-UHFFFAOYSA-N
MW471.59 g/mol
LogP8.40
Rot. Bonds2

About 8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine

8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 71277937) has the molecular formula C30H21N3OS and a molecular weight of 471.59 g/mol. Its IUPAC name is 8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine
PubChem CID71277937
Molecular FormulaC30H21N3OS
Molecular Weight471.59 g/mol
Exact Mass471.14
IUPAC Name8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine
SMILESCc1sc(C)c(-c2nccc3oc4ccc(-c5ccnc6c5ccc5cccnc56)cc4c23)c1C
InChIInChI=1S/C30H21N3OS/c1-16-17(2)35-18(3)26(16)30-27-23-15-20(7-9-24(23)34-25(27)11-14-33-30)21-10-13-32-29-22(21)8-6-19-5-4-12-31-28(19)29/h4-15H,1-3H3
InChIKeyZTWVVLHVYFDMMM-UHFFFAOYSA-N
XLogP8.40
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 58.40
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-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine (CID 71277937) is 8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine is Cc1sc(C)c(-c2nccc3oc4ccc(-c5ccnc6c5ccc5cccnc56)cc4c23)c1C.
What is the InChIKey of 8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine?
The InChIKey is ZTWVVLHVYFDMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3OS/c1-16-17(2)35-18(3)26(16)30-27-23-15-20(7-9-24(23)34-25(27)11-14-33-30)21-10-13-32-29-22(21)8-6-19-5-4-12-31-28(19)29/h4-15H,1-3H3.
What are the key properties of 8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine?
8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine has a molecular weight of 471.59 g/mol, XLogP of 8.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,10-phenanthrolin-4-yl)-1-(2,4,5-trimethylthiophen-3-yl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 71277937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).