20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene

C40H27N3O+2 — CID 158784634

About 20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene

20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene (PubChem CID 158784634) has the molecular formula C40H27N3O+2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene.

Molecular Properties

• Compound Name: 20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene
• PubChem CID: 158784634
• Molecular Formula: C40H27N3O+2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.21
• IUPAC Name: 20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene
• SMILES: Cc1cc[n+]2c(c1-c1ccc(-c3ccccc3)cc1)-c1c(-c3ccccc3)ccc3c1C21c2c(cccc2-n2ccc[n+]21)O3
• InChI: InChI=1S/C40H27N3O/c1-26-22-25-41-39(35(26)30-18-16-28(17-19-30)27-10-4-2-5-11-27)36-31(29-12-6-3-7-13-29)20-21-34-38(36)40(41)37-32(14-8-15-33(37)44-34)42-23-9-24-43(40)42/h2-25H,1H3/q+2
• InChIKey: VRLKJUORJHNATD-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 21.92 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene?

The IUPAC name of 20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene (CID 158784634) is 20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene.

What is the SMILES notation for 20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene?

The canonical SMILES for 20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene is Cc1cc[n+]2c(c1-c1ccc(-c3ccccc3)cc1)-c1c(-c3ccccc3)ccc3c1C21c2c(cccc2-n2ccc[n+]21)O3.

What is the InChIKey of 20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene?

The InChIKey is VRLKJUORJHNATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3O/c1-26-22-25-41-39(35(26)30-18-16-28(17-19-30)27-10-4-2-5-11-27)36-31(29-12-6-3-7-13-29)20-21-34-38(36)40(41)37-32(14-8-15-33(37)44-34)42-23-9-24-43(40)42/h2-25H,1H3/q+2.

What are the key properties of 20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene?

20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene has a molecular weight of 565.68 g/mol, XLogP of 8.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-methyl-16-phenyl-19-(4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13(24),14,16,18(23),19,21-undecaene is sourced from PubChem (CID 158784634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).