17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene

C54H55BN2O2 — CID 171049546

About 17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene

17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene (PubChem CID 171049546) has the molecular formula C54H55BN2O2 and a molecular weight of 774.86 g/mol. Its IUPAC name is 17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene.

Molecular Properties

• Compound Name: 17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene
• PubChem CID: 171049546
• Molecular Formula: C54H55BN2O2
• Molecular Weight: 774.86 g/mol
• Exact Mass: 774.44
• IUPAC Name: 17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)CC(C)(C)C2)CC(C)(C)C3)OCCCO4
• InChI: InChI=1S/C54H55BN2O2/c1-33-21-47-51-48(22-33)57(44-18-16-39(52(2,3)4)26-41(44)34-13-10-9-11-14-34)46-28-50-49(58-19-12-20-59-50)27-43(46)55(51)42-24-37-31-54(7,8)32-38(37)25-45(42)56(47)40-17-15-35-29-53(5,6)30-36(35)23-40/h9-11,13-18,21-28H,12,19-20,29-32H2,1-8H3
• InChIKey: YJTLZVRBSYXNPE-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	11.45
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 17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene?

The IUPAC name of 17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene (CID 171049546) is 17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene.

What is the SMILES notation for 17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene?

The canonical SMILES for 17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)CC(C)(C)C2)CC(C)(C)C3)OCCCO4.

What is the InChIKey of 17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene?

The InChIKey is YJTLZVRBSYXNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55BN2O2/c1-33-21-47-51-48(22-33)57(44-18-16-39(52(2,3)4)26-41(44)34-13-10-9-11-14-34)46-28-50-49(58-19-12-20-59-50)27-43(46)55(51)42-24-37-31-54(7,8)32-38(37)25-45(42)56(47)40-17-15-35-29-53(5,6)30-36(35)23-40/h9-11,13-18,21-28H,12,19-20,29-32H2,1-8H3.

What are the key properties of 17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene?

17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene has a molecular weight of 774.86 g/mol, XLogP of 11.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-tert-butyl-2-phenylphenyl)-11-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6,6,14-trimethyl-21,25-dioxa-11,17-diaza-1-boraheptacyclo[14.12.1.02,10.04,8.012,29.018,28.020,26]nonacosa-2,4(8),9,12(29),13,15,18,20(26),27-nonaene is sourced from PubChem (CID 171049546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).