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

C72H42N12S — CID 150627061

IUPAC2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ncccc54)c3-n3c4ccccc4c4ncccc43)n2)cc1
InChIInChI=1S/C72H42N12S/c1-3-21-43(22-4-1)69-78-70(44-23-5-2-6-24-44)80-71(79-69)59-60(72-77-49-29-11-16-38-58(49)85-72)66(82-51-31-13-8-26-46(51)62-55(82)35-18-40-74-62)68(84-53-33-15-10-28-48(53)64-57(84)37-20-42-76-64)67(83-52-32-14-9-27-47(52)63-56(83)36-19-41-75-63)65(59)81-50-30-12-7-25-45(50)61-54(81)34-17-39-73-61/h1-42H
InChIKeyIXCNVWBTOWWYHK-UHFFFAOYSA-N
MW1107.28 g/mol
LogP17.12
Rot. Bonds8

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

2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole (PubChem CID 150627061) has the molecular formula C72H42N12S and a molecular weight of 1107.28 g/mol. Its IUPAC name is 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole
PubChem CID150627061
Molecular FormulaC72H42N12S
Molecular Weight1107.28 g/mol
Exact Mass1106.34
IUPAC Name2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ncccc54)c3-n3c4ccccc4c4ncccc43)n2)cc1
InChIInChI=1S/C72H42N12S/c1-3-21-43(22-4-1)69-78-70(44-23-5-2-6-24-44)80-71(79-69)59-60(72-77-49-29-11-16-38-58(49)85-72)66(82-51-31-13-8-26-46(51)62-55(82)35-18-40-74-62)68(84-53-33-15-10-28-48(53)64-57(84)37-20-42-76-64)67(83-52-32-14-9-27-47(52)63-56(83)36-19-41-75-63)65(59)81-50-30-12-7-25-45(50)61-54(81)34-17-39-73-61/h1-42H
InChIKeyIXCNVWBTOWWYHK-UHFFFAOYSA-N
XLogP17.12
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.28
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole (CID 150627061) is 2-[2-(4,6-diphenyl-1,3,5-triazin-2-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ncccc54)c3-n3c4ccccc4c4ncccc43)n2)cc1.
What is the InChIKey of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole?
The InChIKey is IXCNVWBTOWWYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N12S/c1-3-21-43(22-4-1)69-78-70(44-23-5-2-6-24-44)80-71(79-69)59-60(72-77-49-29-11-16-38-58(49)85-72)66(82-51-31-13-8-26-46(51)62-55(82)35-18-40-74-62)68(84-53-33-15-10-28-48(53)64-57(84)37-20-42-76-64)67(83-52-32-14-9-27-47(52)63-56(83)36-19-41-75-63)65(59)81-50-30-12-7-25-45(50)61-54(81)34-17-39-73-61/h1-42H.
What are the key properties of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole?
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole has a molecular weight of 1107.28 g/mol, XLogP of 17.12, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 150627061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).