4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole

C78H43N7OS3 — CID 130369698

IUPAC4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole
SMILESCn1c(-c2ccc3c(c2)sc2c3ccc3c4ccccc4n(-c4cccc5cnccc45)c32)nc2c(-n3c4ccccc4c4ccc5c6ccc(-c7nc8c(-n9c%10ccccc%10c%10ccc%11c%12ccccc%12sc%11c%109)cccc8o7)cc6sc5c43)cccc21
InChIInChI=1S/C78H43N7OS3/c1-82-62-22-11-23-63(69(62)80-77(82)42-27-29-50-56-35-32-52-46-14-2-6-18-59(46)83(71(52)75(56)88-67(50)39-42)58-21-10-13-44-41-79-38-37-45(44)58)84-60-19-7-3-15-47(60)54-33-36-57-51-30-28-43(40-68(51)89-76(57)73(54)84)78-81-70-64(24-12-25-65(70)86-78)85-61-20-8-4-16-48(61)53-31-34-55-49-17-5-9-26-66(49)87-74(55)72(53)85/h2-41H,1H3
InChIKeyVAMWGDVSDBFQCX-UHFFFAOYSA-N
MW1190.45 g/mol
LogP21.99
Rot. Bonds5

About 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole

4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole (PubChem CID 130369698) has the molecular formula C78H43N7OS3 and a molecular weight of 1190.45 g/mol. Its IUPAC name is 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole
PubChem CID130369698
Molecular FormulaC78H43N7OS3
Molecular Weight1190.45 g/mol
Exact Mass1189.27
IUPAC Name4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole
SMILESCn1c(-c2ccc3c(c2)sc2c3ccc3c4ccccc4n(-c4cccc5cnccc45)c32)nc2c(-n3c4ccccc4c4ccc5c6ccc(-c7nc8c(-n9c%10ccccc%10c%10ccc%11c%12ccccc%12sc%11c%109)cccc8o7)cc6sc5c43)cccc21
InChIInChI=1S/C78H43N7OS3/c1-82-62-22-11-23-63(69(62)80-77(82)42-27-29-50-56-35-32-52-46-14-2-6-18-59(46)83(71(52)75(56)88-67(50)39-42)58-21-10-13-44-41-79-38-37-45(44)58)84-60-19-7-3-15-47(60)54-33-36-57-51-30-28-43(40-68(51)89-76(57)73(54)84)78-81-70-64(24-12-25-65(70)86-78)85-61-20-8-4-16-48(61)53-31-34-55-49-17-5-9-26-66(49)87-74(55)72(53)85/h2-41H,1H3
InChIKeyVAMWGDVSDBFQCX-UHFFFAOYSA-N
XLogP21.99
TPSA71.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.45
LogP ≤ 521.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole?
The IUPAC name of 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole (CID 130369698) is 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole.
What is the SMILES notation for 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole?
The canonical SMILES for 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole is Cn1c(-c2ccc3c(c2)sc2c3ccc3c4ccccc4n(-c4cccc5cnccc45)c32)nc2c(-n3c4ccccc4c4ccc5c6ccc(-c7nc8c(-n9c%10ccccc%10c%10ccc%11c%12ccccc%12sc%11c%109)cccc8o7)cc6sc5c43)cccc21.
What is the InChIKey of 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole?
The InChIKey is VAMWGDVSDBFQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H43N7OS3/c1-82-62-22-11-23-63(69(62)80-77(82)42-27-29-50-56-35-32-52-46-14-2-6-18-59(46)83(71(52)75(56)88-67(50)39-42)58-21-10-13-44-41-79-38-37-45(44)58)84-60-19-7-3-15-47(60)54-33-36-57-51-30-28-43(40-68(51)89-76(57)73(54)84)78-81-70-64(24-12-25-65(70)86-78)85-61-20-8-4-16-48(61)53-31-34-55-49-17-5-9-26-66(49)87-74(55)72(53)85/h2-41H,1H3.
What are the key properties of 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole?
4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole has a molecular weight of 1190.45 g/mol, XLogP of 21.99, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[12-[2-(12-isoquinolin-5-yl-[1]benzothiolo[2,3-a]carbazol-9-yl)-1-methylbenzimidazol-4-yl]-[1]benzothiolo[2,3-a]carbazol-9-yl]-1,3-benzoxazole is sourced from PubChem (CID 130369698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).