32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene

C47H31N5O+2 — CID 158516377

About 32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene

32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene (PubChem CID 158516377) has the molecular formula C47H31N5O+2 and a molecular weight of 681.80 g/mol. Its IUPAC name is 32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene.

Molecular Properties

• Compound Name: 32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene
• PubChem CID: 158516377
• Molecular Formula: C47H31N5O+2
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.25
• IUPAC Name: 32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene
• SMILES: Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4ccc3c2N(c2ccccc2O3)c2cccc[n+]21
• InChI: InChI=1S/C47H31N5O/c1-28-42(32-21-19-31(20-22-32)30-12-4-3-5-13-30)29(2)52-47-43-37(49-35-15-7-6-14-33(35)34-23-24-38(51(28)52)44(47)45(34)49)25-26-40-46(43)50(41-18-10-11-27-48(41)47)36-16-8-9-17-39(36)53-40/h3-27H,1-2H3/q+2
• InChIKey: JHKIUHNCTNSAPA-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 30.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene?

The IUPAC name of 32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene (CID 158516377) is 32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene.

What is the SMILES notation for 32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene?

The canonical SMILES for 32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene is Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4ccc3c2N(c2ccccc2O3)c2cccc[n+]21.

What is the InChIKey of 32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene?

The InChIKey is JHKIUHNCTNSAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5O/c1-28-42(32-21-19-31(20-22-32)30-12-4-3-5-13-30)29(2)52-47-43-37(49-35-15-7-6-14-33(35)34-23-24-38(51(28)52)44(47)45(34)49)25-26-40-46(43)50(41-18-10-11-27-48(41)47)36-16-8-9-17-39(36)53-40/h3-27H,1-2H3/q+2.

What are the key properties of 32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene?

32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene has a molecular weight of 681.80 g/mol, XLogP of 9.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 32,34-dimethyl-33-(4-phenylphenyl)-15-oxa-8,20,31-triaza-2,35-diazoniaundecacyclo[18.15.2.216,19.01,18.02,7.08,17.09,14.021,26.027,37.030,36.031,35]nonatriaconta-2,4,6,9,11,13,16,18,21,23,25,27(37),28,30(36),32,34,38-heptadecaene is sourced from PubChem (CID 158516377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).