2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole

C72H42N12S — CID 139533369

IUPAC2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)n2)cc1
InChIInChI=1S/C72H42N12S/c1-3-17-43(18-4-1)69-78-70(44-19-5-2-6-20-44)80-71(79-69)63-65(81-54-26-12-7-21-45(54)49-31-35-73-39-58(49)81)67(83-56-28-14-9-23-47(56)51-33-37-75-41-60(51)83)64(72-77-53-25-11-16-30-62(53)85-72)68(84-57-29-15-10-24-48(57)52-34-38-76-42-61(52)84)66(63)82-55-27-13-8-22-46(55)50-32-36-74-40-59(50)82/h1-42H
InChIKeyKLWSHBLMGTVKKA-UHFFFAOYSA-N
MW1107.28 g/mol
LogP17.12
Rot. Bonds8

About 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole (PubChem CID 139533369) has the molecular formula C72H42N12S and a molecular weight of 1107.28 g/mol. Its IUPAC name is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole
PubChem CID139533369
Molecular FormulaC72H42N12S
Molecular Weight1107.28 g/mol
Exact Mass1106.34
IUPAC Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)n2)cc1
InChIInChI=1S/C72H42N12S/c1-3-17-43(18-4-1)69-78-70(44-19-5-2-6-20-44)80-71(79-69)63-65(81-54-26-12-7-21-45(54)49-31-35-73-39-58(49)81)67(83-56-28-14-9-23-47(56)51-33-37-75-41-60(51)83)64(72-77-53-25-11-16-30-62(53)85-72)68(84-57-29-15-10-24-48(57)52-34-38-76-42-61(52)84)66(63)82-55-27-13-8-22-46(55)50-32-36-74-40-59(50)82/h1-42H
InChIKeyKLWSHBLMGTVKKA-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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole (CID 139533369) is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)n2)cc1.
What is the InChIKey of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole?
The InChIKey is KLWSHBLMGTVKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N12S/c1-3-17-43(18-4-1)69-78-70(44-19-5-2-6-20-44)80-71(79-69)63-65(81-54-26-12-7-21-45(54)49-31-35-73-39-58(49)81)67(83-56-28-14-9-23-47(56)51-33-37-75-41-60(51)83)64(72-77-53-25-11-16-30-62(53)85-72)68(84-57-29-15-10-24-48(57)52-34-38-76-42-61(52)84)66(63)82-55-27-13-8-22-46(55)50-32-36-74-40-59(50)82/h1-42H.
What are the key properties of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole?
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 139533369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).