18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene

C63H55BN2OS — CID 174119131

About 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene

18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene (PubChem CID 174119131) has the molecular formula C63H55BN2OS and a molecular weight of 899.02 g/mol. Its IUPAC name is 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene.

Molecular Properties

• Compound Name: 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene
• PubChem CID: 174119131
• Molecular Formula: C63H55BN2OS
• Molecular Weight: 899.02 g/mol
• Exact Mass: 898.41
• IUPAC Name: 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4sc5cc(C(C)(C)C)ccc5c4cc32)C(C)(C)c2ccccc2-6)cc1
• InChI: InChI=1S/C63H55BN2OS/c1-60(2,3)34-20-24-37(25-21-34)66-48-31-42-39-26-22-36(62(7,8)9)29-52(39)68-53(42)32-44(48)56-57-54(40-17-12-14-18-45(40)63(57,10)11)55-43-28-35(61(4,5)6)23-27-47(43)65-49-30-41-38-16-13-15-19-50(38)67-51(41)33-46(49)64(66)58(56)59(55)65/h12-33H,1-11H3
• InChIKey: OAHFHWULZZRLSX-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.02
LogP ≤ 5	16.49
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 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene?

The IUPAC name of 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene (CID 174119131) is 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene.

What is the SMILES notation for 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene?

The canonical SMILES for 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4sc5cc(C(C)(C)C)ccc5c4cc32)C(C)(C)c2ccccc2-6)cc1.

What is the InChIKey of 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene?

The InChIKey is OAHFHWULZZRLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55BN2OS/c1-60(2,3)34-20-24-37(25-21-34)66-48-31-42-39-26-22-36(62(7,8)9)29-52(39)68-53(42)32-44(48)56-57-54(40-17-12-14-18-45(40)63(57,10)11)55-43-28-35(61(4,5)6)23-27-47(43)65-49-30-41-38-16-13-15-19-50(38)67-51(41)33-46(49)64(66)58(56)59(55)65/h12-33H,1-11H3.

What are the key properties of 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene?

18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene has a molecular weight of 899.02 g/mol, XLogP of 16.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene is sourced from PubChem (CID 174119131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).