23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene

C61H67BN2S — CID 174124816

About 23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene

23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene (PubChem CID 174124816) has the molecular formula C61H67BN2S and a molecular weight of 871.10 g/mol. Its IUPAC name is 23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene
• PubChem CID: 174124816
• Molecular Formula: C61H67BN2S
• Molecular Weight: 871.10 g/mol
• Exact Mass: 870.51
• IUPAC Name: 23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc3sc4cc5c(cc4c3c1-2)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C61H67BN2S/c1-36-29-42-52-48(23-24-50-53(52)41-34-43-44(35-51(41)65-50)59(10,11)28-27-58(43,8)9)64(47-22-21-38(56(2,3)4)31-40(47)37-19-15-14-16-20-37)62-46-33-39(57(5,6)7)32-45-55(46)63(49(30-36)54(42)62)61(13)26-18-17-25-60(45,61)12/h14-16,19-24,29-35H,17-18,25-28H2,1-13H3
• InChIKey: NVBRAJHNIUTMCQ-UHFFFAOYSA-N
• XLogP: 15.95
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.10
LogP ≤ 5	15.95
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 23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene?

The IUPAC name of 23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene (CID 174124816) is 23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene.

What is the SMILES notation for 23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene?

The canonical SMILES for 23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc3sc4cc5c(cc4c3c1-2)C(C)(C)CCC5(C)C.

What is the InChIKey of 23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene?

The InChIKey is NVBRAJHNIUTMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67BN2S/c1-36-29-42-52-48(23-24-50-53(52)41-34-43-44(35-51(41)65-50)59(10,11)28-27-58(43,8)9)64(47-22-21-38(56(2,3)4)31-40(47)37-19-15-14-16-20-37)62-46-33-39(57(5,6)7)32-45-55(46)63(49(30-36)54(42)62)61(13)26-18-17-25-60(45,61)12/h14-16,19-24,29-35H,17-18,25-28H2,1-13H3.

What are the key properties of 23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene?

23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene has a molecular weight of 871.10 g/mol, XLogP of 15.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene is sourced from PubChem (CID 174124816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).