2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine

C43H26N2OS — CID 163657980

IUPAC2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine
SMILESc1ccc(-c2cc(-c3cc4ccc5c(c4s3)-c3ccccc3C53c4ccccc4Oc4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C43H26N2OS/c1-3-13-27(14-4-1)35-26-36(45-42(44-35)28-15-5-2-6-16-28)39-25-29-23-24-34-40(41(29)47-39)30-17-7-8-18-31(30)43(34)32-19-9-11-21-37(32)46-38-22-12-10-20-33(38)43/h1-26H
InChIKeyIRWVJPBWCNYEGH-UHFFFAOYSA-N
MW618.76 g/mol
LogP11.16
Rot. Bonds3

About 2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine

2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine (PubChem CID 163657980) has the molecular formula C43H26N2OS and a molecular weight of 618.76 g/mol. Its IUPAC name is 2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine
PubChem CID163657980
Molecular FormulaC43H26N2OS
Molecular Weight618.76 g/mol
Exact Mass618.18
IUPAC Name2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine
SMILESc1ccc(-c2cc(-c3cc4ccc5c(c4s3)-c3ccccc3C53c4ccccc4Oc4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C43H26N2OS/c1-3-13-27(14-4-1)35-26-36(45-42(44-35)28-15-5-2-6-16-28)39-25-29-23-24-34-40(41(29)47-39)30-17-7-8-18-31(30)43(34)32-19-9-11-21-37(32)46-38-22-12-10-20-33(38)43/h1-26H
InChIKeyIRWVJPBWCNYEGH-UHFFFAOYSA-N
XLogP11.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine?
The IUPAC name of 2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine (CID 163657980) is 2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine?
The canonical SMILES for 2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine is c1ccc(-c2cc(-c3cc4ccc5c(c4s3)-c3ccccc3C53c4ccccc4Oc4ccccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine?
The InChIKey is IRWVJPBWCNYEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2OS/c1-3-13-27(14-4-1)35-26-36(45-42(44-35)28-15-5-2-6-16-28)39-25-29-23-24-34-40(41(29)47-39)30-17-7-8-18-31(30)43(34)32-19-9-11-21-37(32)46-38-22-12-10-20-33(38)43/h1-26H.
What are the key properties of 2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine?
2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine has a molecular weight of 618.76 g/mol, XLogP of 11.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-spiro[indeno[2,1-g][1]benzothiole-6,9'-xanthene]-2-ylpyrimidine is sourced from PubChem (CID 163657980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).