30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene

C49H33BN2O — CID 174015811

About 30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene

30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene (PubChem CID 174015811) has the molecular formula C49H33BN2O and a molecular weight of 676.63 g/mol. Its IUPAC name is 30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene
• PubChem CID: 174015811
• Molecular Formula: C49H33BN2O
• Molecular Weight: 676.63 g/mol
• Exact Mass: 676.27
• IUPAC Name: 30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene
• SMILES: CC1(C)c2ccccc2N2c3cc4c(oc5ccccc54)c4c3B(c3cccc1c32)N(c1ccc(-c2ccccc2)cc1)c1ccc2ccccc2c1-4
• InChI: InChI=1S/C49H33BN2O/c1-49(2)37-18-9-10-21-40(37)51-42-29-36-35-17-8-11-22-43(35)53-48(36)45-44-34-16-7-6-15-32(34)25-28-41(44)52(50(46(42)45)39-20-12-19-38(49)47(39)51)33-26-23-31(24-27-33)30-13-4-3-5-14-30/h3-29H,1-2H3
• InChIKey: OOJHGTUDRIQKQA-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.63
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene?

The IUPAC name of 30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene (CID 174015811) is 30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene.

What is the SMILES notation for 30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene?

The canonical SMILES for 30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene is CC1(C)c2ccccc2N2c3cc4c(oc5ccccc54)c4c3B(c3cccc1c32)N(c1ccc(-c2ccccc2)cc1)c1ccc2ccccc2c1-4.

What is the InChIKey of 30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene?

The InChIKey is OOJHGTUDRIQKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33BN2O/c1-49(2)37-18-9-10-21-40(37)51-42-29-36-35-17-8-11-22-43(35)53-48(36)45-44-34-16-7-6-15-32(34)25-28-41(44)52(50(46(42)45)39-20-12-19-38(49)47(39)51)33-26-23-31(24-27-33)30-13-4-3-5-14-30/h3-29H,1-2H3.

What are the key properties of 30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene?

30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene has a molecular weight of 676.63 g/mol, XLogP of 11.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 30,30-dimethyl-23-(4-phenylphenyl)-10-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.03,11.04,9.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2,4,6,8,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene is sourced from PubChem (CID 174015811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).