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

C72H42N12O — CID 150655581

IUPAC2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-n4c5ccccc5c5cccnc54)c(-n4c5ccccc5c5cccnc54)c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5cccnc54)c3-n3c4ccccc4c4cccnc43)n2)cc1
InChIInChI=1S/C72H42N12O/c1-3-21-43(22-4-1)65-78-66(44-23-5-2-6-24-44)80-67(79-65)59-61(81-54-34-12-7-25-45(54)49-29-17-39-73-68(49)81)63(83-56-36-14-9-27-47(56)51-31-19-41-75-70(51)83)60(72-77-53-33-11-16-38-58(53)85-72)64(84-57-37-15-10-28-48(57)52-32-20-42-76-71(52)84)62(59)82-55-35-13-8-26-46(55)50-30-18-40-74-69(50)82/h1-42H
InChIKeyJCTZLIPQCGLYJU-UHFFFAOYSA-N
MW1091.21 g/mol
LogP16.65
Rot. Bonds8

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

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole (PubChem CID 150655581) has the molecular formula C72H42N12O and a molecular weight of 1091.21 g/mol. Its IUPAC name is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole
PubChem CID150655581
Molecular FormulaC72H42N12O
Molecular Weight1091.21 g/mol
Exact Mass1090.36
IUPAC Name2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-n4c5ccccc5c5cccnc54)c(-n4c5ccccc5c5cccnc54)c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5cccnc54)c3-n3c4ccccc4c4cccnc43)n2)cc1
InChIInChI=1S/C72H42N12O/c1-3-21-43(22-4-1)65-78-66(44-23-5-2-6-24-44)80-67(79-65)59-61(81-54-34-12-7-25-45(54)49-29-17-39-73-68(49)81)63(83-56-36-14-9-27-47(56)51-31-19-41-75-70(51)83)60(72-77-53-33-11-16-38-58(53)85-72)64(84-57-37-15-10-28-48(57)52-32-20-42-76-71(52)84)62(59)82-55-35-13-8-26-46(55)50-30-18-40-74-69(50)82/h1-42H
InChIKeyJCTZLIPQCGLYJU-UHFFFAOYSA-N
XLogP16.65
TPSA135.98 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.21
LogP ≤ 516.65
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[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole 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[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole (CID 150655581) is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-n4c5ccccc5c5cccnc54)c(-n4c5ccccc5c5cccnc54)c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5cccnc54)c3-n3c4ccccc4c4cccnc43)n2)cc1.
What is the InChIKey of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The InChIKey is JCTZLIPQCGLYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N12O/c1-3-21-43(22-4-1)65-78-66(44-23-5-2-6-24-44)80-67(79-65)59-61(81-54-34-12-7-25-45(54)49-29-17-39-73-68(49)81)63(83-56-36-14-9-27-47(56)51-31-19-41-75-70(51)83)60(72-77-53-33-11-16-38-58(53)85-72)64(84-57-37-15-10-28-48(57)52-32-20-42-76-71(52)84)62(59)82-55-35-13-8-26-46(55)50-30-18-40-74-69(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[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole?
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole has a molecular weight of 1091.21 g/mol, XLogP of 16.65, 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[2,3-b]indol-9-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 150655581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).