12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C51H36N2 — CID 146360526

About 12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 146360526) has the molecular formula C51H36N2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 146360526
• Molecular Formula: C51H36N2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.29
• IUPAC Name: 12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: C1=CCCC(C2=NC(c3ccc4ccccc4c3)=CC(c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4ccccc34)C2)=C1
• InChI: InChI=1S/C51H36N2/c1-2-15-36(16-3-1)45-31-39(32-46(52-45)38-23-22-33-12-4-5-17-37(33)30-38)40-26-29-47(44-21-11-10-20-43(40)44)53-48-27-24-34-13-6-8-18-41(34)50(48)51-42-19-9-7-14-35(42)25-28-49(51)53/h1-2,4-15,17-30,32,39H,3,16,31H2
• InChIKey: UIEDVJIWMYXMFQ-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 17.29 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 146360526) is 12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is C1=CCCC(C2=NC(c3ccc4ccccc4c3)=CC(c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4ccccc34)C2)=C1.

What is the InChIKey of 12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is UIEDVJIWMYXMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2/c1-2-15-36(16-3-1)45-31-39(32-46(52-45)38-23-22-33-12-4-5-17-37(33)30-38)40-26-29-47(44-21-11-10-20-43(40)44)53-48-27-24-34-13-6-8-18-41(34)50(48)51-42-19-9-7-14-35(42)25-28-49(51)53/h1-2,4-15,17-30,32,39H,3,16,31H2.

What are the key properties of 12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 676.86 g/mol, XLogP of 13.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 146360526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).