(16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene

C35H29N5 — CID 165169198

About (16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene

(16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene (PubChem CID 165169198) has the molecular formula C35H29N5 and a molecular weight of 519.65 g/mol. Its IUPAC name is (16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene.

Molecular Properties

• Compound Name: (16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene
• PubChem CID: 165169198
• Molecular Formula: C35H29N5
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.24
• IUPAC Name: (16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene
• SMILES: Cc1ccccc1N1c2cc3c(cc2N(c2ccccc2)[C@@H]1C)n1c2cccc(C)c2nc1n3-c1ccccc1
• InChI: InChI=1S/C35H29N5/c1-23-13-10-11-19-28(23)38-25(3)37(26-15-6-4-7-16-26)30-21-33-32(22-31(30)38)39(27-17-8-5-9-18-27)35-36-34-24(2)14-12-20-29(34)40(33)35/h4-22,25H,1-3H3/t25-/m0/s1
• InChIKey: GYKAKKFKRUUNSA-VWLOTQADSA-N
• XLogP: 8.68
• TPSA: 28.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene?

The IUPAC name of (16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene (CID 165169198) is (16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene.

What is the SMILES notation for (16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene?

The canonical SMILES for (16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene is Cc1ccccc1N1c2cc3c(cc2N(c2ccccc2)[C@@H]1C)n1c2cccc(C)c2nc1n3-c1ccccc1.

What is the InChIKey of (16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene?

The InChIKey is GYKAKKFKRUUNSA-VWLOTQADSA-N. The full InChI is InChI=1S/C35H29N5/c1-23-13-10-11-19-28(23)38-25(3)37(26-15-6-4-7-16-26)30-21-33-32(22-31(30)38)39(27-17-8-5-9-18-27)35-36-34-24(2)14-12-20-29(34)40(33)35/h4-22,25H,1-3H3/t25-/m0/s1.

What are the key properties of (16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene?

(16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene has a molecular weight of 519.65 g/mol, XLogP of 8.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene is sourced from PubChem (CID 165169198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).