2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole

C73H43N11S — CID 139533391

IUPAC2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ncccc54)c3-n3c4ccccc4c4ncccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C73H43N11S/c1-3-21-44(22-4-1)51-43-52(79-72(78-51)45-23-5-2-6-24-45)62-63(73-80-50-29-11-16-38-61(50)85-73)69(82-54-31-13-8-26-47(54)65-58(82)35-18-40-75-65)71(84-56-33-15-10-28-49(56)67-60(84)37-20-42-77-67)70(83-55-32-14-9-27-48(55)66-59(83)36-19-41-76-66)68(62)81-53-30-12-7-25-46(53)64-57(81)34-17-39-74-64/h1-43H
InChIKeyWXKDTXLPOVNVMH-UHFFFAOYSA-N
MW1106.29 g/mol
LogP17.72
Rot. Bonds8

About 2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole

2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole (PubChem CID 139533391) has the molecular formula C73H43N11S and a molecular weight of 1106.29 g/mol. Its IUPAC name is 2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole
PubChem CID139533391
Molecular FormulaC73H43N11S
Molecular Weight1106.29 g/mol
Exact Mass1105.34
IUPAC Name2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ncccc54)c3-n3c4ccccc4c4ncccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C73H43N11S/c1-3-21-44(22-4-1)51-43-52(79-72(78-51)45-23-5-2-6-24-45)62-63(73-80-50-29-11-16-38-61(50)85-73)69(82-54-31-13-8-26-47(54)65-58(82)35-18-40-75-65)71(84-56-33-15-10-28-49(56)67-60(84)37-20-42-77-67)70(83-55-32-14-9-27-48(55)66-59(83)36-19-41-76-66)68(62)81-53-30-12-7-25-46(53)64-57(81)34-17-39-74-64/h1-43H
InChIKeyWXKDTXLPOVNVMH-UHFFFAOYSA-N
XLogP17.72
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.29
LogP ≤ 517.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole (CID 139533391) is 2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2cc(-c3c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ncccc54)c3-n3c4ccccc4c4ncccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole?
The InChIKey is WXKDTXLPOVNVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H43N11S/c1-3-21-44(22-4-1)51-43-52(79-72(78-51)45-23-5-2-6-24-45)62-63(73-80-50-29-11-16-38-61(50)85-73)69(82-54-31-13-8-26-47(54)65-58(82)35-18-40-75-65)71(84-56-33-15-10-28-49(56)67-60(84)37-20-42-77-67)70(83-55-32-14-9-27-48(55)66-59(83)36-19-41-76-66)68(62)81-53-30-12-7-25-46(53)64-57(81)34-17-39-74-64/h1-43H.
What are the key properties of 2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole?
2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole has a molecular weight of 1106.29 g/mol, XLogP of 17.72, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 139533391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).