4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole

C93H51N7OS4 — CID 146407213

IUPAC4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c(-c5ccc(-c6cc(-n7c8ccc(-c9cccc(-n%10cnc%11cc(-n%12c%13ccccc%13c%13ccc%14c%15ccccc%15sc%14c%13%12)ccc%11%10)c9)cc8c8ccc9c%10ccccc%10sc9c87)c7ncsc7c6)cc5)cc5c6ccccc6sc5c43)c3ncoc3c2)cc1
InChIInChI=1S/C93H51N7OS4/c1-2-15-52(16-3-1)57-43-78(86-80(45-57)101-50-95-86)100-75-25-10-5-23-69(75)85-70(48-72-64-22-8-13-28-83(64)105-93(72)90(85)100)54-31-29-53(30-32-54)58-44-79(87-84(46-58)102-51-96-87)99-76-39-33-56(42-71(76)66-36-38-68-63-21-7-12-27-82(63)104-92(68)89(66)99)55-17-14-18-59(41-55)97-49-94-73-47-60(34-40-77(73)97)98-74-24-9-4-19-61(74)65-35-37-67-62-20-6-11-26-81(62)103-91(67)88(65)98/h1-51H
InChIKeyWZATXXAEKQMKBP-UHFFFAOYSA-N
MW1410.75 g/mol
LogP26.84
Rot. Bonds8

About 4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole

4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole (PubChem CID 146407213) has the molecular formula C93H51N7OS4 and a molecular weight of 1410.75 g/mol. Its IUPAC name is 4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole
PubChem CID146407213
Molecular FormulaC93H51N7OS4
Molecular Weight1410.75 g/mol
Exact Mass1409.30
IUPAC Name4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c(-c5ccc(-c6cc(-n7c8ccc(-c9cccc(-n%10cnc%11cc(-n%12c%13ccccc%13c%13ccc%14c%15ccccc%15sc%14c%13%12)ccc%11%10)c9)cc8c8ccc9c%10ccccc%10sc9c87)c7ncsc7c6)cc5)cc5c6ccccc6sc5c43)c3ncoc3c2)cc1
InChIInChI=1S/C93H51N7OS4/c1-2-15-52(16-3-1)57-43-78(86-80(45-57)101-50-95-86)100-75-25-10-5-23-69(75)85-70(48-72-64-22-8-13-28-83(64)105-93(72)90(85)100)54-31-29-53(30-32-54)58-44-79(87-84(46-58)102-51-96-87)99-76-39-33-56(42-71(76)66-36-38-68-63-21-7-12-27-82(63)104-92(68)89(66)99)55-17-14-18-59(41-55)97-49-94-73-47-60(34-40-77(73)97)98-74-24-9-4-19-61(74)65-35-37-67-62-20-6-11-26-81(62)103-91(67)88(65)98/h1-51H
InChIKeyWZATXXAEKQMKBP-UHFFFAOYSA-N
XLogP26.84
TPSA71.53 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.75
LogP ≤ 526.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole?
The IUPAC name of 4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole (CID 146407213) is 4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole.
What is the SMILES notation for 4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole?
The canonical SMILES for 4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole is c1ccc(-c2cc(-n3c4ccccc4c4c(-c5ccc(-c6cc(-n7c8ccc(-c9cccc(-n%10cnc%11cc(-n%12c%13ccccc%13c%13ccc%14c%15ccccc%15sc%14c%13%12)ccc%11%10)c9)cc8c8ccc9c%10ccccc%10sc9c87)c7ncsc7c6)cc5)cc5c6ccccc6sc5c43)c3ncoc3c2)cc1.
What is the InChIKey of 4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole?
The InChIKey is WZATXXAEKQMKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H51N7OS4/c1-2-15-52(16-3-1)57-43-78(86-80(45-57)101-50-95-86)100-75-25-10-5-23-69(75)85-70(48-72-64-22-8-13-28-83(64)105-93(72)90(85)100)54-31-29-53(30-32-54)58-44-79(87-84(46-58)102-51-96-87)99-76-39-33-56(42-71(76)66-36-38-68-63-21-7-12-27-82(63)104-92(68)89(66)99)55-17-14-18-59(41-55)97-49-94-73-47-60(34-40-77(73)97)98-74-24-9-4-19-61(74)65-35-37-67-62-20-6-11-26-81(62)103-91(67)88(65)98/h1-51H.
What are the key properties of 4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole?
4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole has a molecular weight of 1410.75 g/mol, XLogP of 26.84, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[4-[3-[3-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzimidazol-1-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-phenyl-1,3-benzoxazole is sourced from PubChem (CID 146407213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).