5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene

C43H27N5O — CID 163774065

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene (PubChem CID 163774065) has the molecular formula C43H27N5O and a molecular weight of 629.72 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene.

Molecular Properties

• Compound Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene
• PubChem CID: 163774065
• Molecular Formula: C43H27N5O
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.22
• IUPAC Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(N3c4ccccc4Oc4cc5c(cc43)-c3cccc4cccc(c34)N5c3ccccc3)n2)cc1
• InChI: InChI=1S/C43H27N5O/c1-4-14-29(15-5-1)41-44-42(30-16-6-2-7-17-30)46-43(45-41)48-34-23-10-11-25-38(34)49-39-27-36-33(26-37(39)48)32-22-12-18-28-19-13-24-35(40(28)32)47(36)31-20-8-3-9-21-31/h1-27H
• InChIKey: MIWUBBFZEZDBKL-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene?

The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene (CID 163774065) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene.

What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene?

The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(N3c4ccccc4Oc4cc5c(cc43)-c3cccc4cccc(c34)N5c3ccccc3)n2)cc1.

What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene?

The InChIKey is MIWUBBFZEZDBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5O/c1-4-14-29(15-5-1)41-44-42(30-16-6-2-7-17-30)46-43(45-41)48-34-23-10-11-25-38(34)49-39-27-36-33(26-37(39)48)32-22-12-18-28-19-13-24-35(40(28)32)47(36)31-20-8-3-9-21-31/h1-27H.

What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene?

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene has a molecular weight of 629.72 g/mol, XLogP of 11.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-phenyl-12-oxa-5,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene is sourced from PubChem (CID 163774065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).