6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C46H30N2 — CID 171467780

About 6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 171467780) has the molecular formula C46H30N2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 171467780
• Molecular Formula: C46H30N2
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.30
• IUPAC Name: 6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: [2H]c1ccc2c3c4c5ccc([2H])cc5n(-c5ccc(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)cc5)c4ccc3n(-c3ccc(-c4ccccc4)cc3)c2c1
• InChI: InChI=1S/C46H30N2/c1-2-11-31(12-3-1)32-21-25-35(26-22-32)47-41-19-8-6-16-39(41)45-43(47)29-30-44-46(45)40-17-7-9-20-42(40)48(44)36-27-23-34(24-28-36)38-18-10-14-33-13-4-5-15-37(33)38/h1-30H/i4D,5D,8D,9D,10D,13D,14D,15D,18D
• InChIKey: LDYKIKACIIVGKA-DEKDSPTGSA-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	619.81
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 171467780) is 6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is [2H]c1ccc2c3c4c5ccc([2H])cc5n(-c5ccc(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)cc5)c4ccc3n(-c3ccc(-c4ccccc4)cc3)c2c1.

What is the InChIKey of 6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is LDYKIKACIIVGKA-DEKDSPTGSA-N. The full InChI is InChI=1S/C46H30N2/c1-2-11-31(12-3-1)32-21-25-35(26-22-32)47-41-19-8-6-16-39(41)45-43(47)29-30-44-46(45)40-17-7-9-20-42(40)48(44)36-27-23-34(24-28-36)38-18-10-14-33-13-4-5-15-37(33)38/h1-30H/i4D,5D,8D,9D,10D,13D,14D,15D,18D.

What are the key properties of 6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 619.81 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 6,17-dideuterio-9-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 171467780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).