44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene

C58H47BN2O2Si — CID 174121036

About 44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene

44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene (PubChem CID 174121036) has the molecular formula C58H47BN2O2Si and a molecular weight of 842.92 g/mol. Its IUPAC name is 44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene.

Molecular Properties

• Compound Name: 44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene
• PubChem CID: 174121036
• Molecular Formula: C58H47BN2O2Si
• Molecular Weight: 842.92 g/mol
• Exact Mass: 842.35
• IUPAC Name: 44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4oc5ccccc5c4cc32)-c2ccccc2[Si]6(C)C)cc1
• InChI: InChI=1S/C58H47BN2O2Si/c1-57(2,3)32-21-24-34(25-22-32)61-44-28-38-35-15-9-12-18-46(35)62-48(38)30-41(44)51-52-37-17-11-14-20-50(37)64(7,8)56(52)53-40-27-33(58(4,5)6)23-26-43(40)60-45-29-39-36-16-10-13-19-47(36)63-49(39)31-42(45)59(61)54(51)55(53)60/h9-31H,1-8H3
• InChIKey: HLZOBJNCYCHCSQ-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.92
LogP ≤ 5	13.22
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 44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene?

The IUPAC name of 44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene (CID 174121036) is 44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene.

What is the SMILES notation for 44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene?

The canonical SMILES for 44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4oc5ccccc5c4cc32)-c2ccccc2[Si]6(C)C)cc1.

What is the InChIKey of 44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene?

The InChIKey is HLZOBJNCYCHCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47BN2O2Si/c1-57(2,3)32-21-24-34(25-22-32)61-44-28-38-35-15-9-12-18-46(35)62-48(38)30-41(44)51-52-37-17-11-14-20-50(37)64(7,8)56(52)53-40-27-33(58(4,5)6)23-26-43(40)60-45-29-39-36-16-10-13-19-47(36)63-49(39)31-42(45)59(61)54(51)55(53)60/h9-31H,1-8H3.

What are the key properties of 44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene?

44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene has a molecular weight of 842.92 g/mol, XLogP of 13.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 44-tert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-15,30-dioxa-25,40-diaza-3-sila-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene is sourced from PubChem (CID 174121036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).