18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene

C45H29N5 — CID 118216134

About 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene (PubChem CID 118216134) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene
• PubChem CID: 118216134
• Molecular Formula: C45H29N5
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.24
• IUPAC Name: 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)N(c3ccccc3)c3ccccc3-c3ccccc3-5)n2)cc1
• InChI: InChI=1S/C45H29N5/c1-4-16-30(17-5-1)43-46-44(31-18-6-2-7-19-31)48-45(47-43)50-40-27-15-13-25-36(40)38-28-37-34-23-11-10-22-33(34)35-24-12-14-26-39(35)49(41(37)29-42(38)50)32-20-8-3-9-21-32/h1-29H
• InChIKey: JRHRMRDTLKQKPK-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene?

The IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene (CID 118216134) is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene.

What is the SMILES notation for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene?

The canonical SMILES for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)N(c3ccccc3)c3ccccc3-c3ccccc3-5)n2)cc1.

What is the InChIKey of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene?

The InChIKey is JRHRMRDTLKQKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5/c1-4-16-30(17-5-1)43-46-44(31-18-6-2-7-19-31)48-45(47-43)50-40-27-15-13-25-36(40)38-28-37-34-23-11-10-22-33(34)35-24-12-14-26-39(35)49(41(37)29-42(38)50)32-20-8-3-9-21-32/h1-29H.

What are the key properties of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene?

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene has a molecular weight of 639.76 g/mol, XLogP of 11.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene is sourced from PubChem (CID 118216134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).