2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole

C76H41N7OS4 — CID 146407185

IUPAC2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole
SMILESCn1c(-n2c3ccc(-c4ccc5oc(-n6c7ccc(-c8ccc9sc(-n%10c%11ccccc%11c%11cc%12sc%13ccccc%13c%12cc%11%10)nc9c8)cc7c7cc8sc9ccccc9c8cc76)nc5c4)cc3c3cc4sc5ccccc5c4cc32)nc2ccccc21
InChIInChI=1S/C76H41N7OS4/c1-80-62-18-8-6-16-56(62)77-74(80)81-60-26-22-40(30-48(60)51-38-72-53(34-63(51)81)45-13-3-9-19-67(45)86-72)42-24-28-66-57(32-42)78-75(84-66)82-61-27-23-41(31-49(61)52-39-73-54(35-64(52)82)46-14-4-10-20-68(46)87-73)43-25-29-70-58(33-43)79-76(88-70)83-59-17-7-2-12-44(59)50-37-71-55(36-65(50)83)47-15-5-11-21-69(47)85-71/h2-39H,1H3
InChIKeyQBTKPCXFVAMVDT-UHFFFAOYSA-N
MW1196.48 g/mol
LogP22.05
Rot. Bonds5

About 2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole

2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole (PubChem CID 146407185) has the molecular formula C76H41N7OS4 and a molecular weight of 1196.48 g/mol. Its IUPAC name is 2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole
PubChem CID146407185
Molecular FormulaC76H41N7OS4
Molecular Weight1196.48 g/mol
Exact Mass1195.23
IUPAC Name2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole
SMILESCn1c(-n2c3ccc(-c4ccc5oc(-n6c7ccc(-c8ccc9sc(-n%10c%11ccccc%11c%11cc%12sc%13ccccc%13c%12cc%11%10)nc9c8)cc7c7cc8sc9ccccc9c8cc76)nc5c4)cc3c3cc4sc5ccccc5c4cc32)nc2ccccc21
InChIInChI=1S/C76H41N7OS4/c1-80-62-18-8-6-16-56(62)77-74(80)81-60-26-22-40(30-48(60)51-38-72-53(34-63(51)81)45-13-3-9-19-67(45)86-72)42-24-28-66-57(32-42)78-75(84-66)82-61-27-23-41(31-49(61)52-39-73-54(35-64(52)82)46-14-4-10-20-68(46)87-73)43-25-29-70-58(33-43)79-76(88-70)83-59-17-7-2-12-44(59)50-37-71-55(36-65(50)83)47-15-5-11-21-69(47)85-71/h2-39H,1H3
InChIKeyQBTKPCXFVAMVDT-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-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole?
The IUPAC name of 2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole (CID 146407185) is 2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole is Cn1c(-n2c3ccc(-c4ccc5oc(-n6c7ccc(-c8ccc9sc(-n%10c%11ccccc%11c%11cc%12sc%13ccccc%13c%12cc%11%10)nc9c8)cc7c7cc8sc9ccccc9c8cc76)nc5c4)cc3c3cc4sc5ccccc5c4cc32)nc2ccccc21.
What is the InChIKey of 2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole?
The InChIKey is QBTKPCXFVAMVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H41N7OS4/c1-80-62-18-8-6-16-56(62)77-74(80)81-60-26-22-40(30-48(60)51-38-72-53(34-63(51)81)45-13-3-9-19-67(45)86-72)42-24-28-66-57(32-42)78-75(84-66)82-61-27-23-41(31-49(61)52-39-73-54(35-64(52)82)46-14-4-10-20-68(46)87-73)43-25-29-70-58(33-43)79-76(88-70)83-59-17-7-2-12-44(59)50-37-71-55(36-65(50)83)47-15-5-11-21-69(47)85-71/h2-39H,1H3.
What are the key properties of 2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole?
2-[8-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-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-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[3,2-b]carbazol-11-yl]-5-[11-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazol-8-yl]-1,3-benzoxazole is sourced from PubChem (CID 146407185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).