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

C73H43N11S — CID 139533385

IUPAC2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5cnccc54)c(-n4c5ccccc5c5cnccc54)c(-n4c5ccccc5c5cnccc54)c3-n3c4ccccc4c4cnccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C73H43N11S/c1-3-17-44(18-4-1)55-39-56(79-72(78-55)45-19-5-2-6-20-45)66-67(73-80-54-25-11-16-30-65(54)85-73)69(82-58-27-13-8-22-47(58)51-41-75-36-32-62(51)82)71(84-60-29-15-10-24-49(60)53-43-77-38-34-64(53)84)70(83-59-28-14-9-23-48(59)52-42-76-37-33-63(52)83)68(66)81-57-26-12-7-21-46(57)50-40-74-35-31-61(50)81/h1-43H
InChIKeyIJRPFYDHLDLVQD-UHFFFAOYSA-N
MW1106.29 g/mol
LogP17.72
Rot. Bonds8

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

2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole (PubChem CID 139533385) 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[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole
PubChem CID139533385
Molecular FormulaC73H43N11S
Molecular Weight1106.29 g/mol
Exact Mass1105.34
IUPAC Name2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5cnccc54)c(-n4c5ccccc5c5cnccc54)c(-n4c5ccccc5c5cnccc54)c3-n3c4ccccc4c4cnccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C73H43N11S/c1-3-17-44(18-4-1)55-39-56(79-72(78-55)45-19-5-2-6-20-45)66-67(73-80-54-25-11-16-30-65(54)85-73)69(82-58-27-13-8-22-47(58)51-41-75-36-32-62(51)82)71(84-60-29-15-10-24-49(60)53-43-77-38-34-64(53)84)70(83-59-28-14-9-23-48(59)52-42-76-37-33-63(52)83)68(66)81-57-26-12-7-21-46(57)50-40-74-35-31-61(50)81/h1-43H
InChIKeyIJRPFYDHLDLVQD-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[4,3-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[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole (CID 139533385) is 2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[4,3-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[4,3-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[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2cc(-c3c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5cnccc54)c(-n4c5ccccc5c5cnccc54)c(-n4c5ccccc5c5cnccc54)c3-n3c4ccccc4c4cnccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole?
The InChIKey is IJRPFYDHLDLVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H43N11S/c1-3-17-44(18-4-1)55-39-56(79-72(78-55)45-19-5-2-6-20-45)66-67(73-80-54-25-11-16-30-65(54)85-73)69(82-58-27-13-8-22-47(58)51-41-75-36-32-62(51)82)71(84-60-29-15-10-24-49(60)53-43-77-38-34-64(53)84)70(83-59-28-14-9-23-48(59)52-42-76-37-33-63(52)83)68(66)81-57-26-12-7-21-46(57)50-40-74-35-31-61(50)81/h1-43H.
What are the key properties of 2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole?
2-[2-(2,6-diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[4,3-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[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 139533385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).