15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene

C49H29N5 — CID 162507118

About 15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene

15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene (PubChem CID 162507118) has the molecular formula C49H29N5 and a molecular weight of 692.84 g/mol. Its IUPAC name is 15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene.

Molecular Properties

• Compound Name: 15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene
• PubChem CID: 162507118
• Molecular Formula: C49H29N5
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.27
• IUPAC Name: 15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cc6c(cc5c5c7ccccc7ccc54)c4cccc5c7ccccc7n6c54)c3)n2)c([2H])c1[2H]
• InChI: InChI=1S/C49H29N5/c1-3-14-31(15-4-1)47-50-48(32-16-5-2-6-17-32)52-49(51-47)33-18-11-19-34(27-33)53-42-26-25-30-13-7-8-20-35(30)45(42)40-28-39-38-23-12-22-37-36-21-9-10-24-41(36)54(46(37)38)43(39)29-44(40)53/h1-29H/i1D,3D,4D,14D,15D
• InChIKey: DKWCQVSYDUTURF-PHQJSJDESA-N
• XLogP: 12.27
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene?

The IUPAC name of 15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene (CID 162507118) is 15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene.

What is the SMILES notation for 15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene?

The canonical SMILES for 15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cc6c(cc5c5c7ccccc7ccc54)c4cccc5c7ccccc7n6c54)c3)n2)c([2H])c1[2H].

What is the InChIKey of 15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene?

The InChIKey is DKWCQVSYDUTURF-PHQJSJDESA-N. The full InChI is InChI=1S/C49H29N5/c1-3-14-31(15-4-1)47-50-48(32-16-5-2-6-17-32)52-49(51-47)33-18-11-19-34(27-33)53-42-26-25-30-13-7-8-20-35(30)45(42)40-28-39-38-23-12-22-37-36-21-9-10-24-41(36)54(46(37)38)43(39)29-44(40)53/h1-29H/i1D,3D,4D,14D,15D.

What are the key properties of 15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene?

15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene has a molecular weight of 692.84 g/mol, XLogP of 12.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15,19-diazaoctacyclo[17.10.1.02,18.04,16.05,14.06,11.020,25.026,30]triaconta-1(29),2,4(16),5(14),6,8,10,12,17,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 162507118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).