5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole

C76H41N7OS4 — CID 130369696

IUPAC5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
SMILESCn1cnc2cc(-n3c4cc(-c5ccc6sc7c(ccc8c9ccccc9n(-c9cccc%10scnc9%10)c87)c6c5)ccc4c4ccc5c6cc(-c7ccc8c9ccc%10c%11ccccc%11sc%10c9n(-c9ccc%10ocnc%10c9)c8c7)ccc6sc5c43)ccc21
InChIInChI=1S/C76H41N7OS4/c1-80-37-77-58-35-44(17-27-61(58)80)81-63-33-42(41-16-30-68-57(32-41)55-25-22-50-46-7-2-4-9-60(46)83(73(50)76(55)88-68)62-10-6-12-69-70(62)79-39-85-69)14-20-48(63)52-23-26-54-56-31-40(15-29-67(56)87-75(54)72(52)81)43-13-19-47-51-21-24-53-49-8-3-5-11-66(49)86-74(53)71(51)82(64(47)34-43)45-18-28-65-59(36-45)78-38-84-65/h2-39H,1H3
InChIKeySQLXCJPLGNANBS-UHFFFAOYSA-N
MW1196.48 g/mol
LogP22.05
Rot. Bonds5

About 5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole

5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole (PubChem CID 130369696) has the molecular formula C76H41N7OS4 and a molecular weight of 1196.48 g/mol. Its IUPAC name is 5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
PubChem CID130369696
Molecular FormulaC76H41N7OS4
Molecular Weight1196.48 g/mol
Exact Mass1195.23
IUPAC Name5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
SMILESCn1cnc2cc(-n3c4cc(-c5ccc6sc7c(ccc8c9ccccc9n(-c9cccc%10scnc9%10)c87)c6c5)ccc4c4ccc5c6cc(-c7ccc8c9ccc%10c%11ccccc%11sc%10c9n(-c9ccc%10ocnc%10c9)c8c7)ccc6sc5c43)ccc21
InChIInChI=1S/C76H41N7OS4/c1-80-37-77-58-35-44(17-27-61(58)80)81-63-33-42(41-16-30-68-57(32-41)55-25-22-50-46-7-2-4-9-60(46)83(73(50)76(55)88-68)62-10-6-12-69-70(62)79-39-85-69)14-20-48(63)52-23-26-54-56-31-40(15-29-67(56)87-75(54)72(52)81)43-13-19-47-51-21-24-53-49-8-3-5-11-66(49)86-74(53)71(51)82(64(47)34-43)45-18-28-65-59(36-45)78-38-84-65/h2-39H,1H3
InChIKeySQLXCJPLGNANBS-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 5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-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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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
The IUPAC name of 5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole (CID 130369696) is 5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-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 5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
The canonical SMILES for 5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole is Cn1cnc2cc(-n3c4cc(-c5ccc6sc7c(ccc8c9ccccc9n(-c9cccc%10scnc9%10)c87)c6c5)ccc4c4ccc5c6cc(-c7ccc8c9ccc%10c%11ccccc%11sc%10c9n(-c9ccc%10ocnc%10c9)c8c7)ccc6sc5c43)ccc21.
What is the InChIKey of 5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
The InChIKey is SQLXCJPLGNANBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H41N7OS4/c1-80-37-77-58-35-44(17-27-61(58)80)81-63-33-42(41-16-30-68-57(32-41)55-25-22-50-46-7-2-4-9-60(46)83(73(50)76(55)88-68)62-10-6-12-69-70(62)79-39-85-69)14-20-48(63)52-23-26-54-56-31-40(15-29-67(56)87-75(54)72(52)81)43-13-19-47-51-21-24-53-49-8-3-5-11-66(49)86-74(53)71(51)82(64(47)34-43)45-18-28-65-59(36-45)78-38-84-65/h2-39H,1H3.
What are the key properties of 5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-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 5-[2-[2-[12-(1,3-benzothiazol-4-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-12-(1-methylbenzimidazol-5-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 130369696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).