15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

C39H29N3 — CID 122493004

About 15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (PubChem CID 122493004) has the molecular formula C39H29N3 and a molecular weight of 544.71 g/mol. Its IUPAC name is 15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
• PubChem CID: 122493004
• Molecular Formula: C39H29N3
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.27
• IUPAC Name: 15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4ccc5c(c4)-n4c(CC)nc6cccc(c64)N5c4ccccc4)cc3)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C39H29N3/c1-2-38-40-34-14-9-15-36-39(34)42(38)37-26-32(24-25-35(37)41(36)33-12-7-4-8-13-33)31-22-20-30(21-23-31)29-18-16-28(17-19-29)27-10-5-3-6-11-27/h3-26H,2H2,1H3/i3D,5D,6D,10D,11D
• InChIKey: ZWAUFFXCCDJDMZ-KILXEUBNSA-N
• XLogP: 10.37
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.71
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The IUPAC name of 15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (CID 122493004) is 15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

What is the SMILES notation for 15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The canonical SMILES for 15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4ccc5c(c4)-n4c(CC)nc6cccc(c64)N5c4ccccc4)cc3)cc2)c([2H])c1[2H].

What is the InChIKey of 15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The InChIKey is ZWAUFFXCCDJDMZ-KILXEUBNSA-N. The full InChI is InChI=1S/C39H29N3/c1-2-38-40-34-14-9-15-36-39(34)42(38)37-26-32(24-25-35(37)41(36)33-12-7-4-8-13-33)31-22-20-30(21-23-31)29-18-16-28(17-19-29)27-10-5-3-6-11-27/h3-26H,2H2,1H3/i3D,5D,6D,10D,11D.

What are the key properties of 15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene has a molecular weight of 544.71 g/mol, XLogP of 10.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is sourced from PubChem (CID 122493004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).