6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile

C47H28N4O2 — CID 164711065

About 6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile

6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile (PubChem CID 164711065) has the molecular formula C47H28N4O2 and a molecular weight of 681.77 g/mol. Its IUPAC name is 6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile
• PubChem CID: 164711065
• Molecular Formula: C47H28N4O2
• Molecular Weight: 681.77 g/mol
• Exact Mass: 681.23
• IUPAC Name: 6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile
• SMILES: [2H]c1c(-c2ccc3cc(C#N)ccc3c2)ccc2cc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc(-c4nc5ccccc5o4)cc3)ccc12
• InChI: InChI=1S/C47H28N4O2/c48-29-30-9-10-34-26-35(12-11-33(34)25-30)36-13-14-38-28-41(24-19-37(38)27-36)51(39-20-15-31(16-21-39)46-49-42-5-1-3-7-44(42)52-46)40-22-17-32(18-23-40)47-50-43-6-2-4-8-45(43)53-47/h1-28H/i27D
• InChIKey: ONRDWOVLHJBJPH-BPVCDHNKSA-N
• XLogP: 12.62
• TPSA: 79.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.77
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile?

The IUPAC name of 6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile (CID 164711065) is 6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile.

What is the SMILES notation for 6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile?

The canonical SMILES for 6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile is [2H]c1c(-c2ccc3cc(C#N)ccc3c2)ccc2cc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc(-c4nc5ccccc5o4)cc3)ccc12.

What is the InChIKey of 6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile?

The InChIKey is ONRDWOVLHJBJPH-BPVCDHNKSA-N. The full InChI is InChI=1S/C47H28N4O2/c48-29-30-9-10-34-26-35(12-11-33(34)25-30)36-13-14-38-28-41(24-19-37(38)27-36)51(39-20-15-31(16-21-39)46-49-42-5-1-3-7-44(42)52-46)40-22-17-32(18-23-40)47-50-43-6-2-4-8-45(43)53-47/h1-28H/i27D.

What are the key properties of 6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile?

6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile has a molecular weight of 681.77 g/mol, XLogP of 12.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 164711065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).