12-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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

C44H34N5+ — CID 144943023

About 12-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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 144943023) has the molecular formula C44H34N5+ and a molecular weight of 632.79 g/mol. Its IUPAC name is 12-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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: 144943023
• Molecular Formula: C44H34N5+
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.28
• IUPAC Name: 12-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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=CC(C2=NC(c3ccc4ccccc4c3)NC(c3ccccc3)N2)[NH2+]C(n2c3ccc4ccccc4c3c3c4ccccc4ccc32)=C1
• InChI: InChI=1S/C44H33N5/c1-2-14-31(15-3-1)42-46-43(33-22-21-28-11-4-5-16-32(28)27-33)48-44(47-42)36-19-10-20-39(45-36)49-37-25-23-29-12-6-8-17-34(29)40(37)41-35-18-9-7-13-30(35)24-26-38(41)49/h1-27,36,42-43,45-46H,(H,47,48)/p+1
• InChIKey: NRWLRMITBCCUKG-UHFFFAOYSA-O
• XLogP: 8.54
• TPSA: 57.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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 144943023) is 12-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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=CC(C2=NC(c3ccc4ccccc4c3)NC(c3ccccc3)N2)[NH2+]C(n2c3ccc4ccccc4c3c3c4ccccc4ccc32)=C1.

What is the InChIKey of 12-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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 NRWLRMITBCCUKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H33N5/c1-2-14-31(15-3-1)42-46-43(33-22-21-28-11-4-5-16-32(28)27-33)48-44(47-42)36-19-10-20-39(45-36)49-37-25-23-29-12-6-8-17-34(29)40(37)41-35-18-9-7-13-30(35)24-26-38(41)49/h1-27,36,42-43,45-46H,(H,47,48)/p+1.

What are the key properties of 12-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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 632.79 g/mol, XLogP of 8.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-1,2-dihydropyridin-1-ium-6-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 144943023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).