1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine

C36H20N2OS — CID 88857597

IUPAC1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine
SMILESc1ccc2c(c1)oc1c(-c3c4ccccc4c(-c4nccc5c4sc4ccccc45)c4ccccc34)nccc12
InChIInChI=1S/C36H20N2OS/c1-3-13-25-23(11-1)31(33-35-27(17-19-37-33)21-9-5-7-15-29(21)39-35)24-12-2-4-14-26(24)32(25)34-36-28(18-20-38-34)22-10-6-8-16-30(22)40-36/h1-20H
InChIKeyZSPIGUFQYPGNDX-UHFFFAOYSA-N
MW528.64 g/mol
LogP10.38
Rot. Bonds2

About 1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine

1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine (PubChem CID 88857597) has the molecular formula C36H20N2OS and a molecular weight of 528.64 g/mol. Its IUPAC name is 1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine
PubChem CID88857597
Molecular FormulaC36H20N2OS
Molecular Weight528.64 g/mol
Exact Mass528.13
IUPAC Name1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine
SMILESc1ccc2c(c1)oc1c(-c3c4ccccc4c(-c4nccc5c4sc4ccccc45)c4ccccc34)nccc12
InChIInChI=1S/C36H20N2OS/c1-3-13-25-23(11-1)31(33-35-27(17-19-37-33)21-9-5-7-15-29(21)39-35)24-12-2-4-14-26(24)32(25)34-36-28(18-20-38-34)22-10-6-8-16-30(22)40-36/h1-20H
InChIKeyZSPIGUFQYPGNDX-UHFFFAOYSA-N
XLogP10.38
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine (CID 88857597) is 1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine is c1ccc2c(c1)oc1c(-c3c4ccccc4c(-c4nccc5c4sc4ccccc45)c4ccccc34)nccc12.
What is the InChIKey of 1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine?
The InChIKey is ZSPIGUFQYPGNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2OS/c1-3-13-25-23(11-1)31(33-35-27(17-19-37-33)21-9-5-7-15-29(21)39-35)24-12-2-4-14-26(24)32(25)34-36-28(18-20-38-34)22-10-6-8-16-30(22)40-36/h1-20H.
What are the key properties of 1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine?
1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine has a molecular weight of 528.64 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-([1]benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 88857597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).