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

C46H28ClN5O — CID 138474065

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

2-[4-[3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole (PubChem CID 138474065) has the molecular formula C46H28ClN5O and a molecular weight of 702.22 g/mol. Its IUPAC name is 2-[4-[3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole.

Molecular Properties

• Compound Name: 2-[4-[3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole
• PubChem CID: 138474065
• Molecular Formula: C46H28ClN5O
• Molecular Weight: 702.22 g/mol
• Exact Mass: 701.20
• IUPAC Name: 2-[4-[3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole
• SMILES: Clc1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cccc(-c3cccc(-c4ccc(-c5nc6c(ccc7c8ccccc8[nH]c76)o5)cc4)c3)c2)n1
• InChI: InChI=1S/C46H28ClN5O/c47-46-51-43(35-15-7-12-32(26-35)28-9-2-1-3-10-28)50-44(52-46)36-16-8-14-34(27-36)33-13-6-11-31(25-33)29-19-21-30(22-20-29)45-49-42-40(53-45)24-23-38-37-17-4-5-18-39(37)48-41(38)42/h1-27,48H
• InChIKey: MTLUFHXHOUHNEW-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.22
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole?

The IUPAC name of 2-[4-[3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole (CID 138474065) is 2-[4-[3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole.

What is the SMILES notation for 2-[4-[3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole?

The canonical SMILES for 2-[4-[3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole is Clc1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cccc(-c3cccc(-c4ccc(-c5nc6c(ccc7c8ccccc8[nH]c76)o5)cc4)c3)c2)n1.

What is the InChIKey of 2-[4-[3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole?

The InChIKey is MTLUFHXHOUHNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28ClN5O/c47-46-51-43(35-15-7-12-32(26-35)28-9-2-1-3-10-28)50-44(52-46)36-16-8-14-34(27-36)33-13-6-11-31(25-33)29-19-21-30(22-20-29)45-49-42-40(53-45)24-23-38-37-17-4-5-18-39(37)48-41(38)42/h1-27,48H.

What are the key properties of 2-[4-[3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole?

2-[4-[3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole has a molecular weight of 702.22 g/mol, XLogP of 12.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10H-[1,3]oxazolo[4,5-a]carbazole is sourced from PubChem (CID 138474065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).