4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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

C49H34N2 — CID 165061296

About 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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 165061296) has the molecular formula C49H34N2 and a molecular weight of 682.01 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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: 165061296
• Molecular Formula: C49H34N2
• Molecular Weight: 682.01 g/mol
• Exact Mass: 681.47
• IUPAC Name: 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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])c(-c2c([2H])c([2H])c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c(-c8c([2H])c([2H])c(C)c([2H])c8[2H])c([2H])c7[2H])c6[2H])c5c([2H])c([2H])c43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C49H34N2/c1-33-21-23-35(24-22-33)36-25-27-37(28-26-36)39-14-10-16-41(32-39)51-45-20-8-6-18-43(45)49-47(51)30-29-46-48(49)42-17-5-7-19-44(42)50(46)40-15-9-13-38(31-40)34-11-3-2-4-12-34/h2-32H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D
• InChIKey: GMQKONZRYGFEQQ-ACUBFOOMSA-N
• XLogP: 13.19
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.01
LogP ≤ 5	13.19
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-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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 165061296) is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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])c(-c2c([2H])c([2H])c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c(-c8c([2H])c([2H])c(C)c([2H])c8[2H])c([2H])c7[2H])c6[2H])c5c([2H])c([2H])c43)c2[2H])c([2H])c1[2H].

What is the InChIKey of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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 GMQKONZRYGFEQQ-ACUBFOOMSA-N. The full InChI is InChI=1S/C49H34N2/c1-33-21-23-35(24-22-33)36-25-27-37(28-26-36)39-14-10-16-41(32-39)51-45-20-8-6-18-43(45)49-47(51)30-29-46-48(49)42-17-5-7-19-44(42)50(46)40-15-9-13-38(31-40)34-11-3-2-4-12-34/h2-32H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D.

What are the key properties of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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 682.01 g/mol, XLogP of 13.19, 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-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]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 165061296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).