12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole

C41H27N3S — CID 121287146

IUPAC12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole
SMILESCc1ccc2c(c1)c1ccc3sc4ccccc4c3c1n2-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C41H27N3S/c1-26-16-22-36-33(24-26)31-21-23-38-39(32-14-8-9-15-37(32)45-38)40(31)44(36)30-19-17-29(18-20-30)41-42-34(27-10-4-2-5-11-27)25-35(43-41)28-12-6-3-7-13-28/h2-25H,1H3
InChIKeyIKKCEQLEEOUSDR-UHFFFAOYSA-N
MW593.76 g/mol
LogP11.25
Rot. Bonds4

About 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole

12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 121287146) has the molecular formula C41H27N3S and a molecular weight of 593.76 g/mol. Its IUPAC name is 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole
PubChem CID121287146
Molecular FormulaC41H27N3S
Molecular Weight593.76 g/mol
Exact Mass593.19
IUPAC Name12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole
SMILESCc1ccc2c(c1)c1ccc3sc4ccccc4c3c1n2-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C41H27N3S/c1-26-16-22-36-33(24-26)31-21-23-38-39(32-14-8-9-15-37(32)45-38)40(31)44(36)30-19-17-29(18-20-30)41-42-34(27-10-4-2-5-11-27)25-35(43-41)28-12-6-3-7-13-28/h2-25H,1H3
InChIKeyIKKCEQLEEOUSDR-UHFFFAOYSA-N
XLogP11.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-[3-[4-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-6-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[6-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-2-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 158286176
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 160586357
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
9-carbazol-9-yl-12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;10-carbazol-9-yl-12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-7-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 160673598
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 147976679
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730006
12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole
CID 154968575
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 121287149
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
12-phenyl-5-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 139496601

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole (CID 121287146) is 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole is Cc1ccc2c(c1)c1ccc3sc4ccccc4c3c1n2-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is IKKCEQLEEOUSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3S/c1-26-16-22-36-33(24-26)31-21-23-38-39(32-14-8-9-15-37(32)45-38)40(31)44(36)30-19-17-29(18-20-30)41-42-34(27-10-4-2-5-11-27)25-35(43-41)28-12-6-3-7-13-28/h2-25H,1H3.
What are the key properties of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole?
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 593.76 g/mol, XLogP of 11.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 121287146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).