2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole

C87H48N8OS3 — CID 130369565

IUPAC2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-n3c4ccccc4c4ccc5sc6c(-c7cccc(-n8c(-n9c%10ccccc%10c%10c%11sc%12ccc(-c%13ccc%14c%15cc%16c(cc%15n(-c%15nc%17ccccc%17o%15)c%14c%13)sc%13ccccc%13%16)cc%12c%11ccc%109)nc9ccccc98)c7)cccc6c5c43)nc3ccccc32)cc1
InChIInChI=1S/C87H48N8OS3/c1-2-19-52(20-3-1)91-70-32-12-7-27-65(70)89-86(91)95-68-30-10-4-22-55(68)58-40-43-78-81(82(58)95)61-26-17-25-54(83(61)99-78)51-18-16-21-53(44-51)92-71-33-13-8-28-66(71)88-85(92)93-69-31-11-5-24-60(69)80-72(93)41-39-59-63-45-49(37-42-77(63)98-84(59)80)50-36-38-56-62-47-64-57-23-6-15-35-76(57)97-79(64)48-74(62)94(73(56)46-50)87-90-67-29-9-14-34-75(67)96-87/h1-48H
InChIKeyJAXOUFFIICKYIF-UHFFFAOYSA-N
MW1317.60 g/mol
LogP24.23
Rot. Bonds7

About 2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole

2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole (PubChem CID 130369565) has the molecular formula C87H48N8OS3 and a molecular weight of 1317.60 g/mol. Its IUPAC name is 2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole
PubChem CID130369565
Molecular FormulaC87H48N8OS3
Molecular Weight1317.60 g/mol
Exact Mass1316.31
IUPAC Name2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-n3c4ccccc4c4ccc5sc6c(-c7cccc(-n8c(-n9c%10ccccc%10c%10c%11sc%12ccc(-c%13ccc%14c%15cc%16c(cc%15n(-c%15nc%17ccccc%17o%15)c%14c%13)sc%13ccccc%13%16)cc%12c%11ccc%109)nc9ccccc98)c7)cccc6c5c43)nc3ccccc32)cc1
InChIInChI=1S/C87H48N8OS3/c1-2-19-52(20-3-1)91-70-32-12-7-27-65(70)89-86(91)95-68-30-10-4-22-55(68)58-40-43-78-81(82(58)95)61-26-17-25-54(83(61)99-78)51-18-16-21-53(44-51)92-71-33-13-8-28-66(71)88-85(92)93-69-31-11-5-24-60(69)80-72(93)41-39-59-63-45-49(37-42-77(63)98-84(59)80)50-36-38-56-62-47-64-57-23-6-15-35-76(57)97-79(64)48-74(62)94(73(56)46-50)87-90-67-29-9-14-34-75(67)96-87/h1-48H
InChIKeyJAXOUFFIICKYIF-UHFFFAOYSA-N
XLogP24.23
TPSA76.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.60
LogP ≤ 524.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole?
The IUPAC name of 2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole (CID 130369565) is 2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole is c1ccc(-n2c(-n3c4ccccc4c4ccc5sc6c(-c7cccc(-n8c(-n9c%10ccccc%10c%10c%11sc%12ccc(-c%13ccc%14c%15cc%16c(cc%15n(-c%15nc%17ccccc%17o%15)c%14c%13)sc%13ccccc%13%16)cc%12c%11ccc%109)nc9ccccc98)c7)cccc6c5c43)nc3ccccc32)cc1.
What is the InChIKey of 2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole?
The InChIKey is JAXOUFFIICKYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H48N8OS3/c1-2-19-52(20-3-1)91-70-32-12-7-27-65(70)89-86(91)95-68-30-10-4-22-55(68)58-40-43-78-81(82(58)95)61-26-17-25-54(83(61)99-78)51-18-16-21-53(44-51)92-71-33-13-8-28-66(71)88-85(92)93-69-31-11-5-24-60(69)80-72(93)41-39-59-63-45-49(37-42-77(63)98-84(59)80)50-36-38-56-62-47-64-57-23-6-15-35-76(57)97-79(64)48-74(62)94(73(56)46-50)87-90-67-29-9-14-34-75(67)96-87/h1-48H.
What are the key properties of 2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole?
2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole has a molecular weight of 1317.60 g/mol, XLogP of 24.23, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[5-[1-[3-[12-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-4-yl]phenyl]benzimidazol-2-yl]-[1]benzothiolo[3,2-c]carbazol-9-yl]-[1]benzothiolo[2,3-b]carbazol-7-yl]-1,3-benzoxazole is sourced from PubChem (CID 130369565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).