16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C46H30N2 — CID 167380134

About 16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 167380134) has the molecular formula C46H30N2 and a molecular weight of 615.79 g/mol. Its IUPAC name is 16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 167380134
• Molecular Formula: C46H30N2
• Molecular Weight: 615.79 g/mol
• Exact Mass: 615.27
• IUPAC Name: 16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-n3c4ccccc4c4cc5c6c7ccccc7ccc6n(-c6ccc(-c7ccccc7)cc6)c5cc43)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C46H30N2/c1-3-11-31(12-4-1)33-19-24-36(25-20-33)47-42-18-10-9-17-39(42)40-29-41-45(30-44(40)47)48(43-28-23-35-15-7-8-16-38(35)46(41)43)37-26-21-34(22-27-37)32-13-5-2-6-14-32/h1-30H/i1D,3D,4D,11D,12D
• InChIKey: LBXIWORFROIKKG-KTRFVSTQSA-N
• XLogP: 12.37
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.79
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 167380134) is 16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is [2H]c1c([2H])c([2H])c(-c2ccc(-n3c4ccccc4c4cc5c6c7ccccc7ccc6n(-c6ccc(-c7ccccc7)cc6)c5cc43)cc2)c([2H])c1[2H].

What is the InChIKey of 16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is LBXIWORFROIKKG-KTRFVSTQSA-N. The full InChI is InChI=1S/C46H30N2/c1-3-11-31(12-4-1)33-19-24-36(25-20-33)47-42-18-10-9-17-39(42)40-29-41-45(30-44(40)47)48(43-28-23-35-15-7-8-16-38(35)46(41)43)37-26-21-34(22-27-37)32-13-5-2-6-14-32/h1-30H/i1D,3D,4D,11D,12D.

What are the key properties of 16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 615.79 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-(4-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 167380134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).