4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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

C48H32N2 — CID 176851608

About 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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

4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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 176851608) has the molecular formula C48H32N2 and a molecular weight of 646.86 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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: 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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: 176851608
• Molecular Formula: C48H32N2
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.32
• IUPAC Name: 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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]c1c([2H])c([2H])c2c(c1[2H])c1c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c3c([2H])c([2H])c1n2-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C48H32N2/c1-3-13-33(14-4-1)35-25-27-39(28-26-35)49-43-23-9-7-21-41(43)47-45(49)29-30-46-48(47)42-22-8-10-24-44(42)50(46)40-20-12-19-38(32-40)37-18-11-17-36(31-37)34-15-5-2-6-16-34/h1-32H/i7D,8D,9D,10D,21D,22D,23D,24D,29D,30D
• InChIKey: SZNJFJIEERZMAO-ZWOLDBBRSA-N
• XLogP: 12.88
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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 176851608) is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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]c1c([2H])c([2H])c2c(c1[2H])c1c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c3c([2H])c([2H])c1n2-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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 SZNJFJIEERZMAO-ZWOLDBBRSA-N. The full InChI is InChI=1S/C48H32N2/c1-3-13-33(14-4-1)35-25-27-39(28-26-35)49-43-23-9-7-21-41(43)47-45(49)29-30-46-48(47)42-22-8-10-24-44(42)50(46)40-20-12-19-38(32-40)37-18-11-17-36(31-37)34-15-5-2-6-16-34/h1-32H/i7D,8D,9D,10D,21D,22D,23D,24D,29D,30D.

What are the key properties of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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?

4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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 646.86 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-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 176851608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).