6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine

C34H19N3OS — CID 118243401

IUPAC6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine
SMILESc1ccc2c(c1)Cc1c(-c3ccc4oc5ccc(-c6cccc7c6sc6ccncc67)cc5c4c3)ncnc1-2
InChIInChI=1S/C34H19N3OS/c1-2-5-22-19(4-1)15-27-32(36-18-37-33(22)27)21-9-11-30-26(16-21)25-14-20(8-10-29(25)38-30)23-6-3-7-24-28-17-35-13-12-31(28)39-34(23)24/h1-14,16-18H,15H2
InChIKeyZBYKSHAJTNCXEW-UHFFFAOYSA-N
MW517.61 g/mol
LogP9.04
Rot. Bonds2

About 6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine

6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine (PubChem CID 118243401) has the molecular formula C34H19N3OS and a molecular weight of 517.61 g/mol. Its IUPAC name is 6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Name6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine
PubChem CID118243401
Molecular FormulaC34H19N3OS
Molecular Weight517.61 g/mol
Exact Mass517.12
IUPAC Name6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine
SMILESc1ccc2c(c1)Cc1c(-c3ccc4oc5ccc(-c6cccc7c6sc6ccncc67)cc5c4c3)ncnc1-2
InChIInChI=1S/C34H19N3OS/c1-2-5-22-19(4-1)15-27-32(36-18-37-33(22)27)21-9-11-30-26(16-21)25-14-20(8-10-29(25)38-30)23-6-3-7-24-28-17-35-13-12-31(28)39-34(23)24/h1-14,16-18H,15H2
InChIKeyZBYKSHAJTNCXEW-UHFFFAOYSA-N
XLogP9.04
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine (CID 118243401) is 6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine is c1ccc2c(c1)Cc1c(-c3ccc4oc5ccc(-c6cccc7c6sc6ccncc67)cc5c4c3)ncnc1-2.
What is the InChIKey of 6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is ZBYKSHAJTNCXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N3OS/c1-2-5-22-19(4-1)15-27-32(36-18-37-33(22)27)21-9-11-30-26(16-21)25-14-20(8-10-29(25)38-30)23-6-3-7-24-28-17-35-13-12-31(28)39-34(23)24/h1-14,16-18H,15H2.
What are the key properties of 6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine?
6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 517.61 g/mol, XLogP of 9.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(5H-indeno[1,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 118243401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).