2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine

C47H29N3O — CID 163801558

About 2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine

2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine (PubChem CID 163801558) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 163801558
• Molecular Formula: C47H29N3O
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.23
• IUPAC Name: 2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine
• SMILES: C1=CC(c2cc(-c3nc(-c4ccccc4)nc(-c4c5c(cc6oc7ccccc7c46)-c4cccc6cccc-5c46)n3)cc3ccccc23)=CCC1
• InChI: InChI=1S/C47H29N3O/c1-3-13-28(14-4-1)37-26-32(25-31-17-7-8-20-33(31)37)46-48-45(30-15-5-2-6-16-30)49-47(50-46)44-42-36-23-12-19-29-18-11-22-34(41(29)36)38(42)27-40-43(44)35-21-9-10-24-39(35)51-40/h2-3,5-27H,1,4H2
• InChIKey: NFKUONZEZHIXOG-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine (CID 163801558) is 2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine is C1=CC(c2cc(-c3nc(-c4ccccc4)nc(-c4c5c(cc6oc7ccccc7c46)-c4cccc6cccc-5c46)n3)cc3ccccc23)=CCC1.

What is the InChIKey of 2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is NFKUONZEZHIXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c1-3-13-28(14-4-1)37-26-32(25-31-17-7-8-20-33(31)37)46-48-45(30-15-5-2-6-16-30)49-47(50-46)44-42-36-23-12-19-29-18-11-22-34(41(29)36)38(42)27-40-43(44)35-21-9-10-24-39(35)51-40/h2-3,5-27H,1,4H2.

What are the key properties of 2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine?

2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 651.77 g/mol, XLogP of 12.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163801558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).