12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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

C38H24N2 — CID 167380116

About 12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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

12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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 167380116) has the molecular formula C38H24N2 and a molecular weight of 512.65 g/mol. Its IUPAC name is 12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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: 12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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: 167380116
• Molecular Formula: C38H24N2
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.22
• IUPAC Name: 12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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(-n2c3cc4[nH]c5ccccc5c4cc3c3c4ccccc4ccc32)c([2H])c([2H])c1-c1cccc2ccccc12
• InChI: InChI=1S/C38H24N2/c1-3-11-28-24(8-1)10-7-14-29(28)26-16-19-27(20-17-26)40-36-21-18-25-9-2-4-12-30(25)38(36)33-22-32-31-13-5-6-15-34(31)39-35(32)23-37(33)40/h1-23,39H/i16D,17D,19D,20D
• InChIKey: YMHWTNQCVZMMDW-PMJWMEALSA-N
• XLogP: 10.39
• TPSA: 20.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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 12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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 167380116) is 12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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 12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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 12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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(-n2c3cc4[nH]c5ccccc5c4cc3c3c4ccccc4ccc32)c([2H])c([2H])c1-c1cccc2ccccc12.

What is the InChIKey of 12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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 YMHWTNQCVZMMDW-PMJWMEALSA-N. The full InChI is InChI=1S/C38H24N2/c1-3-11-28-24(8-1)10-7-14-29(28)26-16-19-27(20-17-26)40-36-21-18-25-9-2-4-12-30(25)38(36)33-22-32-31-13-5-6-15-34(31)39-35(32)23-37(33)40/h1-23,39H/i16D,17D,19D,20D.

What are the key properties of 12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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?

12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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 512.65 g/mol, XLogP of 10.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-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 167380116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).