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

C72H42N12O — CID 151563103

IUPAC2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)n2)cc1
InChIInChI=1S/C72H42N12O/c1-3-17-43(18-4-1)69-78-70(44-19-5-2-6-20-44)80-71(79-69)63-64(72-77-53-25-11-16-30-62(53)85-72)66(82-55-27-13-8-22-46(55)50-32-36-74-40-59(50)82)68(84-57-29-15-10-24-48(57)52-34-38-76-42-61(52)84)67(83-56-28-14-9-23-47(56)51-33-37-75-41-60(51)83)65(63)81-54-26-12-7-21-45(54)49-31-35-73-39-58(49)81/h1-42H
InChIKeyQCWOTAMMQSYKCR-UHFFFAOYSA-N
MW1091.21 g/mol
LogP16.65
Rot. Bonds8

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

2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole (PubChem CID 151563103) has the molecular formula C72H42N12O and a molecular weight of 1091.21 g/mol. Its IUPAC name is 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
PubChem CID151563103
Molecular FormulaC72H42N12O
Molecular Weight1091.21 g/mol
Exact Mass1090.36
IUPAC Name2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)n2)cc1
InChIInChI=1S/C72H42N12O/c1-3-17-43(18-4-1)69-78-70(44-19-5-2-6-20-44)80-71(79-69)63-64(72-77-53-25-11-16-30-62(53)85-72)66(82-55-27-13-8-22-46(55)50-32-36-74-40-59(50)82)68(84-57-29-15-10-24-48(57)52-34-38-76-42-61(52)84)67(83-56-28-14-9-23-47(56)51-33-37-75-41-60(51)83)65(63)81-54-26-12-7-21-45(54)49-31-35-73-39-58(49)81/h1-42H
InChIKeyQCWOTAMMQSYKCR-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-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole (CID 151563103) is 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4nc5ccccc5o4)c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c(-n4c5ccccc5c5ccncc54)c3-n3c4ccccc4c4ccncc43)n2)cc1.
What is the InChIKey of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
The InChIKey is QCWOTAMMQSYKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N12O/c1-3-17-43(18-4-1)69-78-70(44-19-5-2-6-20-44)80-71(79-69)63-64(72-77-53-25-11-16-30-62(53)85-72)66(82-55-27-13-8-22-46(55)50-32-36-74-40-59(50)82)68(84-57-29-15-10-24-48(57)52-34-38-76-42-61(52)84)67(83-56-28-14-9-23-47(56)51-33-37-75-41-60(51)83)65(63)81-54-26-12-7-21-45(54)49-31-35-73-39-58(49)81/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[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole?
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,4-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-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,4,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 151563103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).