12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole

C37H25N3S — CID 130334081

IUPAC12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESCC1(C)c2ccccc2-c2c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc(-c3ccccc3)nc21
InChIInChI=1S/C37H25N3S/c1-37(2)28-17-9-6-16-27(28)31-34(37)38-35(22-12-4-3-5-13-22)39-36(31)40-29-18-10-7-14-23(29)25-20-21-26-24-15-8-11-19-30(24)41-33(26)32(25)40/h3-21H,1-2H3
InChIKeyMADKFGRARMPYEE-UHFFFAOYSA-N
MW543.70 g/mol
LogP9.91
Rot. Bonds2

About 12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole

12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 130334081) has the molecular formula C37H25N3S and a molecular weight of 543.70 g/mol. Its IUPAC name is 12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID130334081
Molecular FormulaC37H25N3S
Molecular Weight543.70 g/mol
Exact Mass543.18
IUPAC Name12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESCC1(C)c2ccccc2-c2c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc(-c3ccccc3)nc21
InChIInChI=1S/C37H25N3S/c1-37(2)28-17-9-6-16-27(28)31-34(37)38-35(22-12-4-3-5-13-22)39-36(31)40-29-18-10-7-14-23(29)25-20-21-26-24-15-8-11-19-30(24)41-33(26)32(25)40/h3-21H,1-2H3
InChIKeyMADKFGRARMPYEE-UHFFFAOYSA-N
XLogP9.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole
CID 130334318
7-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-b]carbazole
CID 130334173
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-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole
CID 126580395
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-7,7-dimethylindeno[1,2-a]carbazole
CID 130265276
12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-a]carbazole;12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-7,7-dimethylindeno[1,2-a]carbazole;12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-5-phenylindolo[3,2-c]carbazole
CID 161276545
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
12-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 130334084
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-dimethyl-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635199
12-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[1,2-a]carbazole;12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[1,2-a]carbazole
CID 164993637
9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580373
21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634678

Frequently Asked Questions

What is the IUPAC name of 12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole (CID 130334081) is 12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole is CC1(C)c2ccccc2-c2c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc(-c3ccccc3)nc21.
What is the InChIKey of 12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is MADKFGRARMPYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3S/c1-37(2)28-17-9-6-16-27(28)31-34(37)38-35(22-12-4-3-5-13-22)39-36(31)40-29-18-10-7-14-23(29)25-20-21-26-24-15-8-11-19-30(24)41-33(26)32(25)40/h3-21H,1-2H3.
What are the key properties of 12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole?
12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 543.70 g/mol, XLogP of 9.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 130334081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).