11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole

C43H29N3S — CID 130333924

IUPAC11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2nc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)nc(-c3ccccc3)c21
InChIInChI=1S/C43H29N3S/c1-43(2)34-17-9-6-16-31(34)41-39(43)40(26-12-4-3-5-13-26)44-42(45-41)27-20-22-28(23-21-27)46-35-18-10-7-14-29(35)32-25-38-33(24-36(32)46)30-15-8-11-19-37(30)47-38/h3-25H,1-2H3
InChIKeyFRHWVYXVXVTSGE-UHFFFAOYSA-N
MW619.79 g/mol
LogP11.58
Rot. Bonds3

About 11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole

11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 130333924) has the molecular formula C43H29N3S and a molecular weight of 619.79 g/mol. Its IUPAC name is 11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
PubChem CID130333924
Molecular FormulaC43H29N3S
Molecular Weight619.79 g/mol
Exact Mass619.21
IUPAC Name11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2nc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)nc(-c3ccccc3)c21
InChIInChI=1S/C43H29N3S/c1-43(2)34-17-9-6-16-31(34)41-39(43)40(26-12-4-3-5-13-26)44-42(45-41)27-20-22-28(23-21-27)46-35-18-10-7-14-29(35)32-25-38-33(24-36(32)46)30-15-8-11-19-37(30)47-38/h3-25H,1-2H3
InChIKeyFRHWVYXVXVTSGE-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

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Related Compounds

11-[3-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 130334510
2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine
CID 118100174
4-[4-(3-carbazol-9-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine
CID 118476770
4-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,5-dimethyl-2-(4-phenylphenyl)indeno[1,2-d]pyrimidine;4-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-5,5-dimethyl-2-(4-phenylphenyl)indeno[1,2-d]pyrimidine;5,5-dimethyl-4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-2-(3-phenylphenyl)indeno[1,2-d]pyrimidine
CID 161246131
5,5-dimethyl-4-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(3-phenylphenyl)indeno[1,2-d]pyrimidine
CID 118100275
11-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 130333933
2-(3-carbazol-9-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine
CID 118100168
11-(2,4-diphenylquinazolin-6-yl)-[1]benzothiolo[3,2-b]carbazole
CID 147747131
2-(4-bromophenyl)-5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidine;2-(4-carbazol-9-ylphenyl)-5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidine;9H-fluorene
CID 160836570
4'-(4-carbazol-9-ylphenyl)-2'-phenylspiro[fluorene-9,5'-indeno[1,2-d]pyrimidine]
CID 118527794
2-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130333901
15-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-25-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene;15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11,18,18-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17(25),19,21,23,26-dodecaene;15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaene
CID 159301835

Frequently Asked Questions

What is the IUPAC name of 11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole (CID 130333924) is 11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole is CC1(C)c2ccccc2-c2nc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)nc(-c3ccccc3)c21.
What is the InChIKey of 11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is FRHWVYXVXVTSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3S/c1-43(2)34-17-9-6-16-31(34)41-39(43)40(26-12-4-3-5-13-26)44-42(45-41)27-20-22-28(23-21-27)46-35-18-10-7-14-29(35)32-25-38-33(24-36(32)46)30-15-8-11-19-37(30)47-38/h3-25H,1-2H3.
What are the key properties of 11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole?
11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole 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 11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 130333924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).