2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C43H29N3S — CID 130333806

IUPAC2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c4)c3c21
InChIInChI=1S/C43H29N3S/c1-43(2)34-20-9-6-17-29(34)31-23-24-32-30-18-7-10-21-35(30)46(40(32)37(31)43)28-16-12-15-27(25-28)42-44-38(26-13-4-3-5-14-26)41-39(45-42)33-19-8-11-22-36(33)47-41/h3-25H,1-2H3
InChIKeyRDASVGHBMSCFQJ-UHFFFAOYSA-N
MW619.79 g/mol
LogP11.58
Rot. Bonds3

About 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130333806) has the molecular formula C43H29N3S and a molecular weight of 619.79 g/mol. Its IUPAC name is 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130333806
Molecular FormulaC43H29N3S
Molecular Weight619.79 g/mol
Exact Mass619.21
IUPAC Name2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c4)c3c21
InChIInChI=1S/C43H29N3S/c1-43(2)34-20-9-6-17-29(34)31-23-24-32-30-18-7-10-21-35(30)46(40(32)37(31)43)28-16-12-15-27(25-28)42-44-38(26-13-4-3-5-14-26)41-39(45-42)33-19-8-11-22-36(33)47-41/h3-25H,1-2H3
InChIKeyRDASVGHBMSCFQJ-UHFFFAOYSA-N
XLogP11.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole
CID 139516699
11-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-phenylindeno[2,1-a]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-9-phenylindeno[2,1-a]carbazole
CID 165067702
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843
12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 158627834
12-[3-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 158900614
2-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130333901
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 161378881
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
4-(3-carbazol-9-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158317746
12-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 163676528
11-[4-[2,6-bis[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 126630778
11-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole
CID 126580395

Frequently Asked Questions

What is the IUPAC name of 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 130333806) is 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c4)c3c21.
What is the InChIKey of 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is RDASVGHBMSCFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3S/c1-43(2)34-20-9-6-17-29(34)31-23-24-32-30-18-7-10-21-35(30)46(40(32)37(31)43)28-16-12-15-27(25-28)42-44-38(26-13-4-3-5-14-26)41-39(45-42)33-19-8-11-22-36(33)47-41/h3-25H,1-2H3.
What are the key properties of 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 619.79 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130333806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).