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

C48H31N5S — CID 163676528

IUPAC12-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)n4)c3c21
InChIInChI=1S/C48H31N5S/c1-48(2)37-20-10-6-16-29(37)33-24-25-34-30-17-7-11-21-38(30)52(42(34)41(33)48)46-49-45(28-14-4-3-5-15-28)50-47(51-46)53-39-22-12-8-18-31(39)35-26-27-36-32-19-9-13-23-40(32)54-44(36)43(35)53/h3-27H,1-2H3
InChIKeyJHEASFQRWBLNEY-UHFFFAOYSA-N
MW709.88 g/mol
LogP12.41
Rot. Bonds3

About 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

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 (PubChem CID 163676528) has the molecular formula C48H31N5S and a molecular weight of 709.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID163676528
Molecular FormulaC48H31N5S
Molecular Weight709.88 g/mol
Exact Mass709.23
IUPAC Name12-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)n4)c3c21
InChIInChI=1S/C48H31N5S/c1-48(2)37-20-10-6-16-29(37)33-24-25-34-30-17-7-11-21-38(30)52(42(34)41(33)48)46-49-45(28-14-4-3-5-15-28)50-47(51-46)53-39-22-12-8-18-31(39)35-26-27-36-32-19-9-13-23-40(32)54-44(36)43(35)53/h3-27H,1-2H3
InChIKeyJHEASFQRWBLNEY-UHFFFAOYSA-N
XLogP12.41
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.88
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

11-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole
CID 126580395
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
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
12,12-dimethyl-11-[4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole
CID 163675425
12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole
CID 130334081
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,15-dimethyl-12-azahexacyclo[14.7.1.02,14.05,13.06,11.020,24]tetracosa-1(23),2(14),3,5(13),6,8,10,16,18,20(24),21-undecaene
CID 135273811
11-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;11-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;11-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-12,12-dimethylindeno[2,1-a]carbazole;12,12-dimethyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole
CID 158684626
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 58059187
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
2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130333806
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
1-dibenzothiophen-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 163668654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)n4)c3c21.
What is the InChIKey of 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?
The InChIKey is JHEASFQRWBLNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N5S/c1-48(2)37-20-10-6-16-29(37)33-24-25-34-30-17-7-11-21-38(30)52(42(34)41(33)48)46-49-45(28-14-4-3-5-15-28)50-47(51-46)53-39-22-12-8-18-31(39)35-26-27-36-32-19-9-13-23-40(32)54-44(36)43(35)53/h3-27H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 709.88 g/mol, XLogP of 12.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163676528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).