5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole

C37H25N3S — CID 130334318

IUPAC5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2c(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)nc(-c3ccccc3)nc21
InChIInChI=1S/C37H25N3S/c1-37(2)27-17-9-6-15-25(27)32-34(37)38-35(22-12-4-3-5-13-22)39-36(32)40-28-18-10-7-16-26(28)31-29(40)21-20-24-23-14-8-11-19-30(23)41-33(24)31/h3-21H,1-2H3
InChIKeyLZSSUQIUJYWAJY-UHFFFAOYSA-N
MW543.70 g/mol
LogP9.91
Rot. Bonds2

About 5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole

5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole (PubChem CID 130334318) has the molecular formula C37H25N3S and a molecular weight of 543.70 g/mol. Its IUPAC name is 5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole
PubChem CID130334318
Molecular FormulaC37H25N3S
Molecular Weight543.70 g/mol
Exact Mass543.18
IUPAC Name5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2c(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)nc(-c3ccccc3)nc21
InChIInChI=1S/C37H25N3S/c1-37(2)27-17-9-6-15-25(27)32-34(37)38-35(22-12-4-3-5-13-22)39-36(32)40-28-18-10-7-16-26(28)31-29(40)21-20-24-23-14-8-11-19-30(23)41-33(24)31/h3-21H,1-2H3
InChIKeyLZSSUQIUJYWAJY-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

Analyze 5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-a]carbazole
CID 130334081
7-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-b]carbazole
CID 130334173
14-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130334281
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
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile
CID 163512042
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
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
5-(9,9-dimethylfluoren-1-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118503087
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
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-18-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 118634836
5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 155462894
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495517

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole (CID 130334318) is 5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole is CC1(C)c2ccccc2-c2c(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)nc(-c3ccccc3)nc21.
What is the InChIKey of 5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is LZSSUQIUJYWAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3S/c1-37(2)27-17-9-6-15-25(27)32-34(37)38-35(22-12-4-3-5-13-22)39-36(32)40-28-18-10-7-16-26(28)31-29(40)21-20-24-23-14-8-11-19-30(23)41-33(24)31/h3-21H,1-2H3.
What are the key properties of 5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole?
5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]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 5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 130334318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).