2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole

C42H29N3S — CID 59691230

IUPAC2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)nc4sc5ccccc5n34)cc21
InChIInChI=1S/C42H29N3S/c1-42(2)33-14-6-3-11-29(33)30-24-21-27(25-34(30)42)40-39(43-41-45(40)37-17-9-10-18-38(37)46-41)26-19-22-28(23-20-26)44-35-15-7-4-12-31(35)32-13-5-8-16-36(32)44/h3-25H,1-2H3
InChIKeyKZLHCFMIOMJVAI-UHFFFAOYSA-N
MW607.78 g/mol
LogP11.29
Rot. Bonds3

About 2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole

2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole (PubChem CID 59691230) has the molecular formula C42H29N3S and a molecular weight of 607.78 g/mol. Its IUPAC name is 2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole
PubChem CID59691230
Molecular FormulaC42H29N3S
Molecular Weight607.78 g/mol
Exact Mass607.21
IUPAC Name2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)nc4sc5ccccc5n34)cc21
InChIInChI=1S/C42H29N3S/c1-42(2)33-14-6-3-11-29(33)30-24-21-27(25-34(30)42)40-39(43-41-45(40)37-17-9-10-18-38(37)46-41)26-19-22-28(23-20-26)44-35-15-7-4-12-31(35)32-13-5-8-16-36(32)44/h3-25H,1-2H3
InChIKeyKZLHCFMIOMJVAI-UHFFFAOYSA-N
XLogP11.29
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(9,9-dimethylfluoren-2-yl)-4-phenylimidazo[1,2-a]benzimidazol-1-yl]-9-phenylcarbazole
CID 138539212
9-[4-[6-(4-carbazol-9-ylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 67678690
2-(9,9-dimethylfluoren-2-yl)-3-(1,2-diphenylindol-3-yl)-1-[4-(4-phenylphenyl)phenyl]indole
CID 129085606
3-carbazol-9-yl-9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 147106335
9-[7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dimethylfluoren-2-yl]carbazole
CID 58676147
9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenylcarbazole
CID 158012983
1-(9,9-dimethylfluoren-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 147949558
9-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]carbazole
CID 118595114
2-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-naphthalen-2-ylcarbazole
CID 129312240
15-(9,9-dimethylfluoren-2-yl)-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90310203
2-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130333901
6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenanthridine
CID 121337153

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole (CID 59691230) is 2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole is CC1(C)c2ccccc2-c2ccc(-c3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)nc4sc5ccccc5n34)cc21.
What is the InChIKey of 2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole?
The InChIKey is KZLHCFMIOMJVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3S/c1-42(2)33-14-6-3-11-29(33)30-24-21-27(25-34(30)42)40-39(43-41-45(40)37-17-9-10-18-38(37)46-41)26-19-22-28(23-20-26)44-35-15-7-4-12-31(35)32-13-5-8-16-36(32)44/h3-25H,1-2H3.
What are the key properties of 2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole?
2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole has a molecular weight of 607.78 g/mol, XLogP of 11.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbazol-9-ylphenyl)-1-(9,9-dimethylfluoren-2-yl)imidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 59691230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).