8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C50H34N4 — CID 129305686

About 8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 129305686) has the molecular formula C50H34N4 and a molecular weight of 690.85 g/mol. Its IUPAC name is 8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 129305686
• Molecular Formula: C50H34N4
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.28
• IUPAC Name: 8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: C1=Cc2nc(-c3cccc(-c4cccc(N5c6ccccc6-c6c(n(-c7ccccc7)c7ccccc67)-c6ccccc65)c4)c3)c3cccnc3c2CC1
• InChI: InChI=1S/C50H34N4/c1-2-18-36(19-3-1)54-45-28-10-6-23-40(45)47-39-22-5-9-27-44(39)53(46-29-11-7-24-41(46)50(47)54)37-20-13-16-34(32-37)33-15-12-17-35(31-33)48-42-25-14-30-51-49(42)38-21-4-8-26-43(38)52-48/h1-3,5-20,22-32H,4,21H2
• InChIKey: MDXYVTHOZNSJRK-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 129305686) is 8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is C1=Cc2nc(-c3cccc(-c4cccc(N5c6ccccc6-c6c(n(-c7ccccc7)c7ccccc67)-c6ccccc65)c4)c3)c3cccnc3c2CC1.

What is the InChIKey of 8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is MDXYVTHOZNSJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4/c1-2-18-36(19-3-1)54-45-28-10-6-23-40(45)47-39-22-5-9-27-44(39)53(46-29-11-7-24-41(46)50(47)54)37-20-13-16-34(32-37)33-15-12-17-35(31-33)48-42-25-14-30-51-49(42)38-21-4-8-26-43(38)52-48/h1-3,5-20,22-32H,4,21H2.

What are the key properties of 8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 690.85 g/mol, XLogP of 12.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-(9,10-dihydrobenzo[h][1,6]naphthyridin-5-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 129305686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).