44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene

C62H53BN2S — CID 174120819

About 44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene

44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene (PubChem CID 174120819) has the molecular formula C62H53BN2S and a molecular weight of 869.00 g/mol. Its IUPAC name is 44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

Molecular Properties

• Compound Name: 44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• PubChem CID: 174120819
• Molecular Formula: C62H53BN2S
• Molecular Weight: 869.00 g/mol
• Exact Mass: 868.40
• IUPAC Name: 44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7c(sc8ccccc87)c(c3c64)-c3cc4c(cc32)-c2ccccc2C4(C)C)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C62H53BN2S/c1-59(2,3)34-23-26-36(27-24-34)65-50-32-41-38-18-12-15-21-45(38)61(7,8)46(41)30-43(50)55-56-57-53(54-39-19-13-16-22-52(39)66-58(54)55)42-29-35(60(4,5)6)25-28-49(42)64(57)51-33-47-40(31-48(51)63(56)65)37-17-11-14-20-44(37)62(47,9)10/h11-33H,1-10H3
• InChIKey: WHLPNJJKGQGLQY-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.00
LogP ≤ 5	15.60
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 44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The IUPAC name of 44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene (CID 174120819) is 44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

What is the SMILES notation for 44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The canonical SMILES for 44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7c(sc8ccccc87)c(c3c64)-c3cc4c(cc32)-c2ccccc2C4(C)C)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The InChIKey is WHLPNJJKGQGLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H53BN2S/c1-59(2,3)34-23-26-36(27-24-34)65-50-32-41-38-18-12-15-21-45(38)61(7,8)46(41)30-43(50)55-56-57-53(54-39-19-13-16-22-52(39)66-58(54)55)42-29-35(60(4,5)6)25-28-49(42)64(57)51-33-47-40(31-48(51)63(56)65)37-17-11-14-20-44(37)62(47,9)10/h11-33H,1-10H3.

What are the key properties of 44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene has a molecular weight of 869.00 g/mol, XLogP of 15.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 44-tert-butyl-25-(4-tert-butylphenyl)-15,15,36,36-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene is sourced from PubChem (CID 174120819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).