12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C45H31N3 — CID 130184193

About 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 130184193) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 130184193
• Molecular Formula: C45H31N3
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.25
• IUPAC Name: 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: C1=C(c2ccccc2)NC(c2ccccc2)C=C1n1c2cc3c(cc2c2c4ccccc4ccc21)c1ccccc1n3-c1ccccc1
• InChI: InChI=1S/C45H31N3/c1-4-15-31(16-5-1)39-26-34(27-40(46-39)32-17-6-2-7-18-32)48-42-25-24-30-14-10-11-21-35(30)45(42)38-28-37-36-22-12-13-23-41(36)47(43(37)29-44(38)48)33-19-8-3-9-20-33/h1-29,39,46H
• InChIKey: HRDVKCWMTWOOOO-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 21.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 130184193) is 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is C1=C(c2ccccc2)NC(c2ccccc2)C=C1n1c2cc3c(cc2c2c4ccccc4ccc21)c1ccccc1n3-c1ccccc1.

What is the InChIKey of 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is HRDVKCWMTWOOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-4-15-31(16-5-1)39-26-34(27-40(46-39)32-17-6-2-7-18-32)48-42-25-24-30-14-10-11-21-35(30)45(42)38-28-37-36-22-12-13-23-41(36)47(43(37)29-44(38)48)33-19-8-3-9-20-33/h1-29,39,46H.

What are the key properties of 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 613.76 g/mol, XLogP of 11.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 130184193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).