8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene

C52H48N4 — CID 129310696

About 8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene

8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene (PubChem CID 129310696) has the molecular formula C52H48N4 and a molecular weight of 728.98 g/mol. Its IUPAC name is 8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene.

Molecular Properties

• Compound Name: 8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene
• PubChem CID: 129310696
• Molecular Formula: C52H48N4
• Molecular Weight: 728.98 g/mol
• Exact Mass: 728.39
• IUPAC Name: 8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene
• SMILES: C1=CCCC(C2CNC3NCC(C4=CC(N5c6ccccc6-c6c7c(n(-c8ccccc8-c8ccccc8)c6-c6ccccc65)C=CCC7)CC=C4)C=C3C2)=C1
• InChI: InChI=1S/C52H48N4/c1-3-16-35(17-4-1)39-30-38-31-40(34-54-52(38)53-33-39)37-20-15-21-41(32-37)55-47-27-12-8-23-43(47)50-44-24-9-13-28-48(44)56(51(50)45-25-10-14-29-49(45)55)46-26-11-7-22-42(46)36-18-5-2-6-19-36/h1-3,5-8,10-16,18-20,22-23,25-29,31-32,39-41,52-54H,4,9,17,21,24,30,33-34H2
• InChIKey: UKFXJZCWGXDMBY-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 32.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.98
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene?

The IUPAC name of 8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene (CID 129310696) is 8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene.

What is the SMILES notation for 8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene?

The canonical SMILES for 8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene is C1=CCCC(C2CNC3NCC(C4=CC(N5c6ccccc6-c6c7c(n(-c8ccccc8-c8ccccc8)c6-c6ccccc65)C=CCC7)CC=C4)C=C3C2)=C1.

What is the InChIKey of 8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene?

The InChIKey is UKFXJZCWGXDMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N4/c1-3-16-35(17-4-1)39-30-38-31-40(34-54-52(38)53-33-39)37-20-15-21-41(32-37)55-47-27-12-8-23-43(47)50-44-24-9-13-28-48(44)56(51(50)45-25-10-14-29-49(45)55)46-26-11-7-22-42(46)36-18-5-2-6-19-36/h1-3,5-8,10-16,18-20,22-23,25-29,31-32,39-41,52-54H,4,9,17,21,24,30,33-34H2.

What are the key properties of 8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene?

8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene has a molecular weight of 728.98 g/mol, XLogP of 11.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(6-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,7,8,8a-octahydro-1,8-naphthyridin-3-yl)cyclohexa-2,4-dien-1-yl]-22-(2-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene is sourced from PubChem (CID 129310696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).