N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine

C46H31NO — CID 171757593

About N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine

N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine (PubChem CID 171757593) has the molecular formula C46H31NO and a molecular weight of 631.87 g/mol. Its IUPAC name is N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine.

Molecular Properties

• Compound Name: N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine
• PubChem CID: 171757593
• Molecular Formula: C46H31NO
• Molecular Weight: 631.87 g/mol
• Exact Mass: 631.35
• IUPAC Name: N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc4c(c3)-c3ccccc3Oc3c-4ccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C46H31NO/c1-3-13-32(14-4-1)33-23-26-36(27-24-33)47(44-21-11-9-18-38(44)34-15-5-2-6-16-34)37-28-30-40-42-29-25-35-17-7-8-19-39(35)46(42)48-45-22-12-10-20-41(45)43(40)31-37/h1-31H/i1D,2D,3D,4D,5D,6D,9D,11D,13D,14D,15D,16D,18D,21D,23D,24D,26D,27D
• InChIKey: DMPAEGKBZKWUEB-MCNZPSOPSA-N
• XLogP: 13.08
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.87
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine?

The IUPAC name of N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine (CID 171757593) is N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine.

What is the SMILES notation for N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine?

The canonical SMILES for N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc4c(c3)-c3ccccc3Oc3c-4ccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine?

The InChIKey is DMPAEGKBZKWUEB-MCNZPSOPSA-N. The full InChI is InChI=1S/C46H31NO/c1-3-13-32(14-4-1)33-23-26-36(27-24-33)47(44-21-11-9-18-38(44)34-15-5-2-6-16-34)37-28-30-40-42-29-25-35-17-7-8-19-39(35)46(42)48-45-22-12-10-20-41(45)43(40)31-37/h1-31H/i1D,2D,3D,4D,5D,6D,9D,11D,13D,14D,15D,16D,18D,21D,23D,24D,26D,27D.

What are the key properties of N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine?

N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine has a molecular weight of 631.87 g/mol, XLogP of 13.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine is sourced from PubChem (CID 171757593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).