9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole

C54H35N3OS — CID 118081222

IUPAC9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole
SMILESCC1(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2c1ccc1c2Sc2ccccc2O1
InChIInChI=1S/C54H35N3OS/c1-54(38-19-9-4-10-20-38)42-28-30-49-52(59-50-24-14-13-23-48(50)58-49)51(42)40-27-25-37(32-43(40)54)36-26-29-47-41(31-36)39-21-11-12-22-46(39)57(47)53-55-44(34-15-5-2-6-16-34)33-45(56-53)35-17-7-3-8-18-35/h2-33H,1H3
InChIKeyQADWETXFDIULLW-UHFFFAOYSA-N
MW773.96 g/mol
LogP14.17
Rot. Bonds5

About 9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole

9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole (PubChem CID 118081222) has the molecular formula C54H35N3OS and a molecular weight of 773.96 g/mol. Its IUPAC name is 9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole.

Molecular Properties

Compound Name9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole
PubChem CID118081222
Molecular FormulaC54H35N3OS
Molecular Weight773.96 g/mol
Exact Mass773.25
IUPAC Name9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole
SMILESCC1(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2c1ccc1c2Sc2ccccc2O1
InChIInChI=1S/C54H35N3OS/c1-54(38-19-9-4-10-20-38)42-28-30-49-52(59-50-24-14-13-23-48(50)58-49)51(42)40-27-25-37(32-43(40)54)36-26-29-47-41(31-36)39-21-11-12-22-46(39)57(47)53-55-44(34-15-5-2-6-16-34)33-45(56-53)35-17-7-3-8-18-35/h2-33H,1H3
InChIKeyQADWETXFDIULLW-UHFFFAOYSA-N
XLogP14.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.96
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole?
The IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole (CID 118081222) is 9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole.
What is the SMILES notation for 9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole?
The canonical SMILES for 9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole is CC1(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2c1ccc1c2Sc2ccccc2O1.
What is the InChIKey of 9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole?
The InChIKey is QADWETXFDIULLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3OS/c1-54(38-19-9-4-10-20-38)42-28-30-49-52(59-50-24-14-13-23-48(50)58-49)51(42)40-27-25-37(32-43(40)54)36-26-29-47-41(31-36)39-21-11-12-22-46(39)57(47)53-55-44(34-15-5-2-6-16-34)33-45(56-53)35-17-7-3-8-18-35/h2-33H,1H3.
What are the key properties of 9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole?
9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole has a molecular weight of 773.96 g/mol, XLogP of 14.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenylpyrimidin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole is sourced from PubChem (CID 118081222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).