4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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

C42H28N2 — CID 171414467

About 4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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

4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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 171414467) has the molecular formula C42H28N2 and a molecular weight of 578.81 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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: 4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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: 171414467
• Molecular Formula: C42H28N2
• Molecular Weight: 578.81 g/mol
• Exact Mass: 578.34
• IUPAC Name: 4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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]c1cc([2H])c2c(c1[2H])c1c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4ccc(-c5ccccc5)cc4)c3c([2H])c([2H])c1n2-c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C42H28N2/c1-3-11-29(12-4-1)31-19-23-33(24-20-31)43-37-17-9-7-15-35(37)41-39(43)27-28-40-42(41)36-16-8-10-18-38(36)44(40)34-25-21-32(22-26-34)30-13-5-2-6-14-30/h1-28H/i1D,3D,4D,7D,8D,10D,11D,12D,15D,16D,17D,18D,19D,20D,23D,24D,27D,28D
• InChIKey: LBGUUYJEUJKPIU-UMJMXHELSA-N
• XLogP: 11.21
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.81
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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 4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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 171414467) is 4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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 4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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 4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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]c1cc([2H])c2c(c1[2H])c1c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4ccc(-c5ccccc5)cc4)c3c([2H])c([2H])c1n2-c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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 LBGUUYJEUJKPIU-UMJMXHELSA-N. The full InChI is InChI=1S/C42H28N2/c1-3-11-29(12-4-1)31-19-23-33(24-20-31)43-37-17-9-7-15-35(37)41-39(43)27-28-40-42(41)36-16-8-10-18-38(36)44(40)34-25-21-32(22-26-34)30-13-5-2-6-14-30/h1-28H/i1D,3D,4D,7D,8D,10D,11D,12D,15D,16D,17D,18D,19D,20D,23D,24D,27D,28D.

What are the key properties of 4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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?

4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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 578.81 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7,11,12,16,18,19-nonadeuterio-9-(4-phenylphenyl)-14-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)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 171414467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).