2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole

C34H20ClN5O — CID 138474067

IUPAC2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole
SMILESClc1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(-c4nc5c(ccc6c7ccccc7[nH]c65)o4)cc3)cc2)n1
InChIInChI=1S/C34H20ClN5O/c35-34-39-31(22-6-2-1-3-7-22)38-32(40-34)23-14-10-20(11-15-23)21-12-16-24(17-13-21)33-37-30-28(41-33)19-18-26-25-8-4-5-9-27(25)36-29(26)30/h1-19,36H
InChIKeyLFBDXZWLARFCFI-UHFFFAOYSA-N
MW550.02 g/mol
LogP8.97
Rot. Bonds4

About 2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole

2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole (PubChem CID 138474067) has the molecular formula C34H20ClN5O and a molecular weight of 550.02 g/mol. Its IUPAC name is 2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole.

Molecular Properties

Compound Name2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole
PubChem CID138474067
Molecular FormulaC34H20ClN5O
Molecular Weight550.02 g/mol
Exact Mass549.14
IUPAC Name2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole
SMILESClc1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(-c4nc5c(ccc6c7ccccc7[nH]c65)o4)cc3)cc2)n1
InChIInChI=1S/C34H20ClN5O/c35-34-39-31(22-6-2-1-3-7-22)38-32(40-34)23-14-10-20(11-15-23)21-12-16-24(17-13-21)33-37-30-28(41-33)19-18-26-25-8-4-5-9-27(25)36-29(26)30/h1-19,36H
InChIKeyLFBDXZWLARFCFI-UHFFFAOYSA-N
XLogP8.97
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.02
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole?
The IUPAC name of 2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole (CID 138474067) is 2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole.
What is the SMILES notation for 2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole?
The canonical SMILES for 2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole is Clc1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(-c4nc5c(ccc6c7ccccc7[nH]c65)o4)cc3)cc2)n1.
What is the InChIKey of 2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole?
The InChIKey is LFBDXZWLARFCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20ClN5O/c35-34-39-31(22-6-2-1-3-7-22)38-32(40-34)23-14-10-20(11-15-23)21-12-16-24(17-13-21)33-37-30-28(41-33)19-18-26-25-8-4-5-9-27(25)36-29(26)30/h1-19,36H.
What are the key properties of 2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole?
2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole has a molecular weight of 550.02 g/mol, XLogP of 8.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole is sourced from PubChem (CID 138474067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).