N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine

C46H29NOS — CID 171757651

About N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine

N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine (PubChem CID 171757651) has the molecular formula C46H29NOS and a molecular weight of 659.91 g/mol. Its IUPAC name is N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine.

Molecular Properties

• Compound Name: N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine
• PubChem CID: 171757651
• Molecular Formula: C46H29NOS
• Molecular Weight: 659.91 g/mol
• Exact Mass: 659.30
• IUPAC Name: N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2N(c2ccc3c(c2)-c2ccc4ccccc4c2Oc2ccccc2-3)c2c([2H])c([2H])c([2H])c3c2sc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C46H29NOS/c1-2-13-30(14-3-1)33-16-6-9-21-41(33)47(42-22-12-20-39-37-19-8-11-24-44(37)49-46(39)42)32-26-28-35-36-18-7-10-23-43(36)48-45-34-17-5-4-15-31(34)25-27-38(45)40(35)29-32/h1-29H/i1D,2D,3D,6D,8D,9D,11D,12D,13D,14D,16D,19D,20D,21D,22D,24D
• InChIKey: SLPRYJOZIQPBQV-BNVJIQDISA-N
• XLogP: 13.78
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.91
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine?

The IUPAC name of N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine (CID 171757651) is N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine.

What is the SMILES notation for N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine?

The canonical SMILES for N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2N(c2ccc3c(c2)-c2ccc4ccccc4c2Oc2ccccc2-3)c2c([2H])c([2H])c([2H])c3c2sc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine?

The InChIKey is SLPRYJOZIQPBQV-BNVJIQDISA-N. The full InChI is InChI=1S/C46H29NOS/c1-2-13-30(14-3-1)33-16-6-9-21-41(33)47(42-22-12-20-39-37-19-8-11-24-44(37)49-46(39)42)32-26-28-35-36-18-7-10-23-43(36)48-45-34-17-5-4-15-31(34)25-27-38(45)40(35)29-32/h1-29H/i1D,2D,3D,6D,8D,9D,11D,12D,13D,14D,16D,19D,20D,21D,22D,24D.

What are the key properties of N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine?

N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine has a molecular weight of 659.91 g/mol, XLogP of 13.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-N-[2,3,4,5-tetradeuterio-6-(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-4-amine is sourced from PubChem (CID 171757651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).