30,30-dimethyl-23-(4-phenylphenyl)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene

C48H33BN2OSi — CID 174017270

About 30,30-dimethyl-23-(4-phenylphenyl)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene

30,30-dimethyl-23-(4-phenylphenyl)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene (PubChem CID 174017270) has the molecular formula C48H33BN2OSi and a molecular weight of 692.70 g/mol. Its IUPAC name is 30,30-dimethyl-23-(4-phenylphenyl)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 30,30-dimethyl-23-(4-phenylphenyl)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene
• PubChem CID: 174017270
• Molecular Formula: C48H33BN2OSi
• Molecular Weight: 692.70 g/mol
• Exact Mass: 692.25
• IUPAC Name: 30,30-dimethyl-23-(4-phenylphenyl)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene
• SMILES: C[Si]1(C)c2ccccc2N2c3c(cccc31)B1c3c(cc4oc5ccccc5c4c32)-c2c(ccc3ccccc23)N1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C48H33BN2OSi/c1-53(2)42-21-11-9-19-38(42)50-47-37(18-12-22-43(47)53)49-46-36(29-41-45(48(46)50)35-17-8-10-20-40(35)52-41)44-34-16-7-6-15-32(34)25-28-39(44)51(49)33-26-23-31(24-27-33)30-13-4-3-5-14-30/h3-29H,1-2H3
• InChIKey: LXEKKOHTFBVXOP-UHFFFAOYSA-N
• XLogP: 10.25
• 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	692.70
LogP ≤ 5	10.25
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)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene?

The IUPAC name of 30,30-dimethyl-23-(4-phenylphenyl)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene (CID 174017270) is 30,30-dimethyl-23-(4-phenylphenyl)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(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)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene?

The canonical SMILES for 30,30-dimethyl-23-(4-phenylphenyl)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene is C[Si]1(C)c2ccccc2N2c3c(cccc31)B1c3c(cc4oc5ccccc5c4c32)-c2c(ccc3ccccc23)N1c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 30,30-dimethyl-23-(4-phenylphenyl)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene?

The InChIKey is LXEKKOHTFBVXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BN2OSi/c1-53(2)42-21-11-9-19-38(42)50-47-37(18-12-22-43(47)53)49-46-36(29-41-45(48(46)50)35-17-8-10-20-40(35)52-41)44-34-16-7-6-15-32(34)25-28-39(44)51(49)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)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene?

30,30-dimethyl-23-(4-phenylphenyl)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene has a molecular weight of 692.70 g/mol, XLogP of 10.25, 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)-9-oxa-23,37-diaza-30-sila-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.014,19.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13(22),14,16,18,20,25(39),26,28,31,33,35-heptadecaene is sourced from PubChem (CID 174017270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).