2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole

C40H25N5O — CID 71277888

IUPAC2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)ccc43)n2)cc1
InChIInChI=1S/C40H25N5O/c1-3-11-27(12-4-1)37-42-38(28-13-5-2-6-14-28)44-40(43-37)45-34-17-9-7-15-31(34)32-25-30(23-24-35(32)45)26-19-21-29(22-20-26)39-41-33-16-8-10-18-36(33)46-39/h1-25H
InChIKeyLLSWTJISAISTEF-UHFFFAOYSA-N
MW591.67 g/mol
LogP9.78
Rot. Bonds5

About 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole

2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole (PubChem CID 71277888) has the molecular formula C40H25N5O and a molecular weight of 591.67 g/mol. Its IUPAC name is 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole
PubChem CID71277888
Molecular FormulaC40H25N5O
Molecular Weight591.67 g/mol
Exact Mass591.21
IUPAC Name2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)ccc43)n2)cc1
InChIInChI=1S/C40H25N5O/c1-3-11-27(12-4-1)37-42-38(28-13-5-2-6-14-28)44-40(43-37)45-34-17-9-7-15-31(34)32-25-30(23-24-35(32)45)26-19-21-29(22-20-26)39-41-33-16-8-10-18-36(33)46-39/h1-25H
InChIKeyLLSWTJISAISTEF-UHFFFAOYSA-N
XLogP9.78
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole (CID 71277888) is 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)ccc43)n2)cc1.
What is the InChIKey of 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole?
The InChIKey is LLSWTJISAISTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N5O/c1-3-11-27(12-4-1)37-42-38(28-13-5-2-6-14-28)44-40(43-37)45-34-17-9-7-15-31(34)32-25-30(23-24-35(32)45)26-19-21-29(22-20-26)39-41-33-16-8-10-18-36(33)46-39/h1-25H.
What are the key properties of 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole?
2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole has a molecular weight of 591.67 g/mol, XLogP of 9.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 71277888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).