2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

C41H25N3O — CID 164937010

About 2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164937010) has the molecular formula C41H25N3O and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164937010
• Molecular Formula: C41H25N3O
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.20
• IUPAC Name: 2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)c4ccccc34)n2)cc1
• InChI: InChI=1S/C41H25N3O/c1-3-11-27(12-4-1)39-42-40(28-13-5-2-6-14-28)44-41(43-39)34-23-22-30(31-17-7-8-18-32(31)34)29-21-24-36-35(25-29)33-19-9-15-26-16-10-20-37(45-36)38(26)33/h1-25H
• InChIKey: RFGRBOHXMGMFNQ-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 164937010) is 2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)c4ccccc34)n2)cc1.

What is the InChIKey of 2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is RFGRBOHXMGMFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3O/c1-3-11-27(12-4-1)39-42-40(28-13-5-2-6-14-28)44-41(43-39)34-23-22-30(31-17-7-8-18-32(31)34)29-21-24-36-35(25-29)33-19-9-15-26-16-10-20-37(45-36)38(26)33/h1-25H.

What are the key properties of 2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 575.67 g/mol, XLogP of 10.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164937010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).