2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole

C76H41N7OS4 — CID 130369561

IUPAC2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
SMILESCn1c(-n2c3ccccc3c3ccc4c5cc(-c6ccc7c8ccc9c%10cc(-c%11ccc%12c%13ccc%14c%15ccccc%15sc%14c%13n(-c%13nc%14ccccc%14s%13)c%12c%11)ccc%10sc9c8n(-c8nc9ccccc9o8)c7c6)ccc5sc4c32)nc2ccccc21
InChIInChI=1S/C76H41N7OS4/c1-80-60-18-8-4-14-56(60)77-74(80)81-59-17-7-2-12-44(59)48-29-32-52-54-36-40(24-34-65(54)86-72(52)68(48)81)42-22-26-45-49-30-33-53-55-37-41(25-35-66(55)87-73(53)69(49)82(61(45)38-42)75-78-57-15-5-9-19-63(57)84-75)43-23-27-46-50-28-31-51-47-13-3-10-20-64(47)85-71(51)70(50)83(62(46)39-43)76-79-58-16-6-11-21-67(58)88-76/h2-39H,1H3
InChIKeyDTBVDAOJXAUVBK-UHFFFAOYSA-N
MW1196.48 g/mol
LogP22.05
Rot. Bonds5

About 2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole

2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole (PubChem CID 130369561) has the molecular formula C76H41N7OS4 and a molecular weight of 1196.48 g/mol. Its IUPAC name is 2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
PubChem CID130369561
Molecular FormulaC76H41N7OS4
Molecular Weight1196.48 g/mol
Exact Mass1195.23
IUPAC Name2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
SMILESCn1c(-n2c3ccccc3c3ccc4c5cc(-c6ccc7c8ccc9c%10cc(-c%11ccc%12c%13ccc%14c%15ccccc%15sc%14c%13n(-c%13nc%14ccccc%14s%13)c%12c%11)ccc%10sc9c8n(-c8nc9ccccc9o8)c7c6)ccc5sc4c32)nc2ccccc21
InChIInChI=1S/C76H41N7OS4/c1-80-60-18-8-4-14-56(60)77-74(80)81-59-17-7-2-12-44(59)48-29-32-52-54-36-40(24-34-65(54)86-72(52)68(48)81)42-22-26-45-49-30-33-53-55-37-41(25-35-66(55)87-73(53)69(49)82(61(45)38-42)75-78-57-15-5-9-19-63(57)84-75)43-23-27-46-50-28-31-51-47-13-3-10-20-64(47)85-71(51)70(50)83(62(46)39-43)76-79-58-16-6-11-21-67(58)88-76/h2-39H,1H3
InChIKeyDTBVDAOJXAUVBK-UHFFFAOYSA-N
XLogP22.05
TPSA71.53 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.48
LogP ≤ 522.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-([1]benzothiolo[2,3-b]carbazol-7-yl)-1,3-benzoxazole
CID 118503047
10-(1,3-benzothiazol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 121298667
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1,3-benzothiazole;2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1,3-benzoxazole;6-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1,3-benzoxazole;12,12-dimethyl-11-(1-methylbenzimidazol-2-yl)indeno[2,1-a]carbazole;12,12-dimethyl-11-phenanthren-2-ylindeno[2,1-a]carbazole;12,12-dimethyl-11-phenanthren-9-ylindeno[2,1-a]carbazole
CID 159726448
7-(1,3-benzothiazol-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 118502672
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 90085630
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-naphthalen-2-yl-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 167453317
2-[3-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]carbazol-9-yl]-1,3-benzoxazole
CID 177074713
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
2-(16-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole
CID 122465359
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole;2-phenyl-9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;3-phenyl-9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 161036897
15-phenyl-11-[4-(4-phenylquinolin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 118546087
15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141998

Frequently Asked Questions

What is the IUPAC name of 2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
The IUPAC name of 2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole (CID 130369561) is 2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole is Cn1c(-n2c3ccccc3c3ccc4c5cc(-c6ccc7c8ccc9c%10cc(-c%11ccc%12c%13ccc%14c%15ccccc%15sc%14c%13n(-c%13nc%14ccccc%14s%13)c%12c%11)ccc%10sc9c8n(-c8nc9ccccc9o8)c7c6)ccc5sc4c32)nc2ccccc21.
What is the InChIKey of 2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
The InChIKey is DTBVDAOJXAUVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H41N7OS4/c1-80-60-18-8-4-14-56(60)77-74(80)81-59-17-7-2-12-44(59)48-29-32-52-54-36-40(24-34-65(54)86-72(52)68(48)81)42-22-26-45-49-30-33-53-55-37-41(25-35-66(55)87-73(53)69(49)82(61(45)38-42)75-78-57-15-5-9-19-63(57)84-75)43-23-27-46-50-28-31-51-47-13-3-10-20-64(47)85-71(51)70(50)83(62(46)39-43)76-79-58-16-6-11-21-67(58)88-76/h2-39H,1H3.
What are the key properties of 2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole has a molecular weight of 1196.48 g/mol, XLogP of 22.05, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[12-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole is sourced from PubChem (CID 130369561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).