4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine

C41H27N3S — CID 146391902

IUPAC4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)c4c(n3)sc3ccccc34)cccc21
InChIInChI=1S/C41H27N3S/c1-41(2)31-18-8-5-15-27(31)36-29(17-11-19-32(36)41)38-42-39(37-28-16-7-10-21-35(28)45-40(37)43-38)44-33-20-9-6-14-26(33)30-22-24-12-3-4-13-25(24)23-34(30)44/h3-23H,1-2H3
InChIKeyCXVLMZMLAILNIQ-UHFFFAOYSA-N
MW593.76 g/mol
LogP11.07
Rot. Bonds2

About 4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine

4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 146391902) has the molecular formula C41H27N3S and a molecular weight of 593.76 g/mol. Its IUPAC name is 4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID146391902
Molecular FormulaC41H27N3S
Molecular Weight593.76 g/mol
Exact Mass593.19
IUPAC Name4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)c4c(n3)sc3ccccc34)cccc21
InChIInChI=1S/C41H27N3S/c1-41(2)31-18-8-5-15-27(31)36-29(17-11-19-32(36)41)38-42-39(37-28-16-7-10-21-35(28)45-40(37)43-38)44-33-20-9-6-14-26(33)30-22-24-12-3-4-13-25(24)23-34(30)44/h3-23H,1-2H3
InChIKeyCXVLMZMLAILNIQ-UHFFFAOYSA-N
XLogP11.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 146391930
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391893
5-(2-dibenzothiophen-1-ylquinazolin-4-yl)benzo[b]carbazole
CID 139361333
9-[2-(9,9-dimethylfluoren-4-yl)quinazolin-4-yl]-3-naphthalen-2-ylcarbazole
CID 126537282
5-[3-(9,9-dimethylfluoren-4-yl)-6,7-diphenylquinoxalin-2-yl]benzo[b]carbazole
CID 139361909
3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391949
12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 146391760
7-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-b]carbazole
CID 130334173
2-benzo[b]carbazol-5-yl-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine;2-benzo[b]carbazol-5-yl-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine;5-(2-dibenzothiophen-2-yl-9,9-dimethylindeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole
CID 157150398
11-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline
CID 138662844
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130333603
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 166916961

Frequently Asked Questions

What is the IUPAC name of 4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine (CID 146391902) is 4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine is CC1(C)c2ccccc2-c2c(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)c4c(n3)sc3ccccc34)cccc21.
What is the InChIKey of 4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is CXVLMZMLAILNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3S/c1-41(2)31-18-8-5-15-27(31)36-29(17-11-19-32(36)41)38-42-39(37-28-16-7-10-21-35(28)45-40(37)43-38)44-33-20-9-6-14-26(33)30-22-24-12-3-4-13-25(24)23-34(30)44/h3-23H,1-2H3.
What are the key properties of 4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine?
4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 593.76 g/mol, XLogP of 11.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 146391902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).