2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole

C40H23N5O2 — CID 155366220

About 2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole

2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155366220) has the molecular formula C40H23N5O2 and a molecular weight of 605.66 g/mol. Its IUPAC name is 2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole
• PubChem CID: 155366220
• Molecular Formula: C40H23N5O2
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.19
• IUPAC Name: 2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole
• SMILES: c1cnc(-c2cc3ccccc3cc2-n2c3ccc(-c4nc5ccccc5o4)cc3c3cc(-c4nc5ccccc5o4)ccc32)nc1
• InChI: InChI=1S/C40H23N5O2/c1-2-9-25-23-35(30(20-24(25)8-1)38-41-18-7-19-42-38)45-33-16-14-26(39-43-31-10-3-5-12-36(31)46-39)21-28(33)29-22-27(15-17-34(29)45)40-44-32-11-4-6-13-37(32)47-40/h1-23H
• InChIKey: KLSJOXQLGYPAQS-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 82.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole?

The IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole (CID 155366220) is 2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole is c1cnc(-c2cc3ccccc3cc2-n2c3ccc(-c4nc5ccccc5o4)cc3c3cc(-c4nc5ccccc5o4)ccc32)nc1.

What is the InChIKey of 2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole?

The InChIKey is KLSJOXQLGYPAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N5O2/c1-2-9-25-23-35(30(20-24(25)8-1)38-41-18-7-19-42-38)45-33-16-14-26(39-43-31-10-3-5-12-36(31)46-39)21-28(33)29-22-27(15-17-34(29)45)40-44-32-11-4-6-13-37(32)47-40/h1-23H.

What are the key properties of 2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole?

2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 605.66 g/mol, XLogP of 10.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-benzoxazol-2-yl)-9-(3-pyrimidin-2-ylnaphthalen-2-yl)carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155366220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).