15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene

C63H67BN2S2 — CID 163623591

About 15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene

15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene (PubChem CID 163623591) has the molecular formula C63H67BN2S2 and a molecular weight of 927.19 g/mol. Its IUPAC name is 15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene.

Molecular Properties

• Compound Name: 15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene
• PubChem CID: 163623591
• Molecular Formula: C63H67BN2S2
• Molecular Weight: 927.19 g/mol
• Exact Mass: 926.48
• IUPAC Name: 15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)c4ccccc4)cc4c3B(c3sc5cc6c(cc5c3N4c3ccccc3)C(C)(C)CCC6(C)C)c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C63H67BN2S2/c1-58(2,3)38-24-26-42(27-25-38)66-50-33-40(63(12,13)39-20-16-14-17-21-39)32-49-53(50)64(57-55(66)44-35-46-48(37-52(44)68-57)62(10,11)31-29-60(46,6)7)56-54(65(49)41-22-18-15-19-23-41)43-34-45-47(36-51(43)67-56)61(8,9)30-28-59(45,4)5/h14-27,32-37H,28-31H2,1-13H3
• InChIKey: HQFGYBBMCZRDPE-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.19
LogP ≤ 5	16.52
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 15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene?

The IUPAC name of 15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene (CID 163623591) is 15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene.

What is the SMILES notation for 15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene?

The canonical SMILES for 15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)c4ccccc4)cc4c3B(c3sc5cc6c(cc5c3N4c3ccccc3)C(C)(C)CCC6(C)C)c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene?

The InChIKey is HQFGYBBMCZRDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H67BN2S2/c1-58(2,3)38-24-26-42(27-25-38)66-50-33-40(63(12,13)39-20-16-14-17-21-39)32-49-53(50)64(57-55(66)44-35-46-48(37-52(44)68-57)62(10,11)31-29-60(46,6)7)56-54(65(49)41-22-18-15-19-23-41)43-34-45-47(36-51(43)67-56)61(8,9)30-28-59(45,4)5/h14-27,32-37H,28-31H2,1-13H3.

What are the key properties of 15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene?

15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene has a molecular weight of 927.19 g/mol, XLogP of 16.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene is sourced from PubChem (CID 163623591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).