6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole

C83H47N5OS4 — CID 130369562

IUPAC6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
SMILESCC1(C)c2cc(-c3ccc4sc5c(ccc6c7ccc(-c8ccc9sc%10c(ccc%11c%12ccccc%12n(-c%12ccc%13ncoc%13c%12)c%11%10)c9c8)cc7n(-c7ccc8ncsc8c7)c65)c4c3)ccc2-c2c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cccc21
InChIInChI=1S/C83H47N5OS4/c1-83(2)63-13-9-16-69(88-68-15-7-4-11-51(68)55-26-29-57-53-12-5-8-17-72(53)91-80(57)79(55)88)76(63)60-25-19-46(38-64(60)83)44-20-34-73-61(36-44)59-31-28-56-52-24-18-47(39-70(52)87(78(56)82(59)93-73)49-23-33-66-75(41-49)90-43-85-66)45-21-35-74-62(37-45)58-30-27-54-50-10-3-6-14-67(50)86(77(54)81(58)92-74)48-22-32-65-71(40-48)89-42-84-65/h3-43H,1-2H3
InChIKeyJBWKUUPRKXCWSH-UHFFFAOYSA-N
MW1258.59 g/mol
LogP24.47
Rot. Bonds5

About 6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole

6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole (PubChem CID 130369562) has the molecular formula C83H47N5OS4 and a molecular weight of 1258.59 g/mol. Its IUPAC name is 6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
PubChem CID130369562
Molecular FormulaC83H47N5OS4
Molecular Weight1258.59 g/mol
Exact Mass1257.27
IUPAC Name6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
SMILESCC1(C)c2cc(-c3ccc4sc5c(ccc6c7ccc(-c8ccc9sc%10c(ccc%11c%12ccccc%12n(-c%12ccc%13ncoc%13c%12)c%11%10)c9c8)cc7n(-c7ccc8ncsc8c7)c65)c4c3)ccc2-c2c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cccc21
InChIInChI=1S/C83H47N5OS4/c1-83(2)63-13-9-16-69(88-68-15-7-4-11-51(68)55-26-29-57-53-12-5-8-17-72(53)91-80(57)79(55)88)76(63)60-25-19-46(38-64(60)83)44-20-34-73-61(36-44)59-31-28-56-52-24-18-47(39-70(52)87(78(56)82(59)93-73)49-23-33-66-75(41-49)90-43-85-66)45-21-35-74-62(37-45)58-30-27-54-50-10-3-6-14-67(50)86(77(54)81(58)92-74)48-22-32-65-71(40-48)89-42-84-65/h3-43H,1-2H3
InChIKeyJBWKUUPRKXCWSH-UHFFFAOYSA-N
XLogP24.47
TPSA53.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.59
LogP ≤ 524.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-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 6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
The IUPAC name of 6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole (CID 130369562) is 6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole.
What is the SMILES notation for 6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
The canonical SMILES for 6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole is CC1(C)c2cc(-c3ccc4sc5c(ccc6c7ccc(-c8ccc9sc%10c(ccc%11c%12ccccc%12n(-c%12ccc%13ncoc%13c%12)c%11%10)c9c8)cc7n(-c7ccc8ncsc8c7)c65)c4c3)ccc2-c2c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cccc21.
What is the InChIKey of 6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
The InChIKey is JBWKUUPRKXCWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H47N5OS4/c1-83(2)63-13-9-16-69(88-68-15-7-4-11-51(68)55-26-29-57-53-12-5-8-17-72(53)91-80(57)79(55)88)76(63)60-25-19-46(38-64(60)83)44-20-34-73-61(36-44)59-31-28-56-52-24-18-47(39-70(52)87(78(56)82(59)93-73)49-23-33-66-75(41-49)90-43-85-66)45-21-35-74-62(37-45)58-30-27-54-50-10-3-6-14-67(50)86(77(54)81(58)92-74)48-22-32-65-71(40-48)89-42-84-65/h3-43H,1-2H3.
What are the key properties of 6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?
6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole has a molecular weight of 1258.59 g/mol, XLogP of 24.47, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-[12-(1,3-benzothiazol-6-yl)-8-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-9,9-dimethylfluoren-2-yl]-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole is sourced from PubChem (CID 130369562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).