2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole

C81H43N11S6 — CID 155366598

IUPAC2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-n3c4ccc(-c5nc6ccccc6s5)cc4c4cc(-c5nc6ccc(-c7ccc8sc(-c9ccc%10c(c9)c9cc(-c%11nc%12ccccc%12s%11)ccc9n%10-c9ncc(-c%10nc%11ccccc%11s%10)cn9)nc8c7)cc6s5)ccc43)ncc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C81H43N11S6/c1-2-12-44(13-3-1)52-40-74(82-43-57(52)80-89-61-17-7-11-21-71(61)97-80)91-64-29-23-47(75-85-58-14-4-8-18-68(58)93-75)34-53(64)54-35-49(24-30-65(54)91)77-88-62-28-22-46(39-73(62)98-77)45-27-33-72-63(38-45)90-78(96-72)50-26-32-67-56(37-50)55-36-48(76-86-59-15-5-9-19-69(59)94-76)25-31-66(55)92(67)81-83-41-51(42-84-81)79-87-60-16-6-10-20-70(60)95-79/h1-43H
InChIKeyUYIXPMPEKOMIST-UHFFFAOYSA-N
MW1362.71 g/mol
LogP23.06
Rot. Bonds10

About 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole

2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole (PubChem CID 155366598) has the molecular formula C81H43N11S6 and a molecular weight of 1362.71 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole
PubChem CID155366598
Molecular FormulaC81H43N11S6
Molecular Weight1362.71 g/mol
Exact Mass1361.20
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-n3c4ccc(-c5nc6ccccc6s5)cc4c4cc(-c5nc6ccc(-c7ccc8sc(-c9ccc%10c(c9)c9cc(-c%11nc%12ccccc%12s%11)ccc9n%10-c9ncc(-c%10nc%11ccccc%11s%10)cn9)nc8c7)cc6s5)ccc43)ncc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C81H43N11S6/c1-2-12-44(13-3-1)52-40-74(82-43-57(52)80-89-61-17-7-11-21-71(61)97-80)91-64-29-23-47(75-85-58-14-4-8-18-68(58)93-75)34-53(64)54-35-49(24-30-65(54)91)77-88-62-28-22-46(39-73(62)98-77)45-27-33-72-63(38-45)90-78(96-72)50-26-32-67-56(37-50)55-36-48(76-86-59-15-5-9-19-69(59)94-76)25-31-66(55)92(67)81-83-41-51(42-84-81)79-87-60-16-6-10-20-70(60)95-79/h1-43H
InChIKeyUYIXPMPEKOMIST-UHFFFAOYSA-N
XLogP23.06
TPSA125.87 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.71
LogP ≤ 523.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole (CID 155366598) is 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole is c1ccc(-c2cc(-n3c4ccc(-c5nc6ccccc6s5)cc4c4cc(-c5nc6ccc(-c7ccc8sc(-c9ccc%10c(c9)c9cc(-c%11nc%12ccccc%12s%11)ccc9n%10-c9ncc(-c%10nc%11ccccc%11s%10)cn9)nc8c7)cc6s5)ccc43)ncc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole?
The InChIKey is UYIXPMPEKOMIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H43N11S6/c1-2-12-44(13-3-1)52-40-74(82-43-57(52)80-89-61-17-7-11-21-71(61)97-80)91-64-29-23-47(75-85-58-14-4-8-18-68(58)93-75)34-53(64)54-35-49(24-30-65(54)91)77-88-62-28-22-46(39-73(62)98-77)45-27-33-72-63(38-45)90-78(96-72)50-26-32-67-56(37-50)55-36-48(76-86-59-15-5-9-19-69(59)94-76)25-31-66(55)92(67)81-83-41-51(42-84-81)79-87-60-16-6-10-20-70(60)95-79/h1-43H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole?
2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole has a molecular weight of 1362.71 g/mol, XLogP of 23.06, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-6-[2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]carbazol-3-yl]-1,3-benzothiazol-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 155366598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).