11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene

C42H39BN2O2 — CID 171049892

About 11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene

11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene (PubChem CID 171049892) has the molecular formula C42H39BN2O2 and a molecular weight of 614.60 g/mol. Its IUPAC name is 11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene.

Molecular Properties

• Compound Name: 11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene
• PubChem CID: 171049892
• Molecular Formula: C42H39BN2O2
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.31
• IUPAC Name: 11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1c(ccc4c1OCO4)B3c1cc3c(cc1N2c1ccc2c(c1)CC(C)(C)C2)CC(C)(C)C3
• InChI: InChI=1S/C42H39BN2O2/c1-25-15-35-38-36(16-25)45(30-9-7-6-8-10-30)39-32(13-14-37-40(39)47-24-46-37)43(38)33-18-28-22-42(4,5)23-29(28)19-34(33)44(35)31-12-11-26-20-41(2,3)21-27(26)17-31/h6-19H,20-24H2,1-5H3
• InChIKey: RBUBBVWCFDBHQA-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.60
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene?

The IUPAC name of 11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene (CID 171049892) is 11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene.

What is the SMILES notation for 11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene?

The canonical SMILES for 11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene is Cc1cc2c3c(c1)N(c1ccccc1)c1c(ccc4c1OCO4)B3c1cc3c(cc1N2c1ccc2c(c1)CC(C)(C)C2)CC(C)(C)C3.

What is the InChIKey of 11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene?

The InChIKey is RBUBBVWCFDBHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39BN2O2/c1-25-15-35-38-36(16-25)45(30-9-7-6-8-10-30)39-32(13-14-37-40(39)47-24-46-37)43(38)33-18-28-22-42(4,5)23-29(28)19-34(33)44(35)31-12-11-26-20-41(2,3)21-27(26)17-31/h6-19H,20-24H2,1-5H3.

What are the key properties of 11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene?

11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene has a molecular weight of 614.60 g/mol, XLogP of 8.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-17-phenyl-20,22-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,23]heptacosa-2,4(8),9,12,14,16(27),18(26),19(23),24-nonaene is sourced from PubChem (CID 171049892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).