14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene

C45H38N3+ — CID 145064231

About 14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene

14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene (PubChem CID 145064231) has the molecular formula C45H38N3+ and a molecular weight of 620.82 g/mol. Its IUPAC name is 14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene.

Molecular Properties

• Compound Name: 14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene
• PubChem CID: 145064231
• Molecular Formula: C45H38N3+
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.31
• IUPAC Name: 14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene
• SMILES: C1=CCC(C2(c3ccccc3)c3ccccc3-c3c2ccc2c3C3C=CC=CC3N2[NH+]2C(c3ccccc3)NC2c2ccccc2)C=C1
• InChI: InChI=1S/C45H37N3/c1-5-17-31(18-6-1)43-46-44(32-19-7-2-8-20-32)48(43)47-39-28-16-14-26-36(39)42-40(47)30-29-38-41(42)35-25-13-15-27-37(35)45(38,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-23,25-30,34,36,39,43-44,46H,24H2/p+1
• InChIKey: ILXBBLBUEBJBHN-UHFFFAOYSA-O
• XLogP: 8.33
• TPSA: 19.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene?

The IUPAC name of 14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene (CID 145064231) is 14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene.

What is the SMILES notation for 14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene?

The canonical SMILES for 14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene is C1=CCC(C2(c3ccccc3)c3ccccc3-c3c2ccc2c3C3C=CC=CC3N2[NH+]2C(c3ccccc3)NC2c2ccccc2)C=C1.

What is the InChIKey of 14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene?

The InChIKey is ILXBBLBUEBJBHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H37N3/c1-5-17-31(18-6-1)43-46-44(32-19-7-2-8-20-32)48(43)47-39-28-16-14-26-36(39)42-40(47)30-29-38-41(42)35-25-13-15-27-37(35)45(38,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-23,25-30,34,36,39,43-44,46H,24H2/p+1.

What are the key properties of 14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene?

14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene has a molecular weight of 620.82 g/mol, XLogP of 8.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-cyclohexa-2,4-dien-1-yl-9-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene is sourced from PubChem (CID 145064231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).