17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene

C67H73BN2O — CID 174131385

About 17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene

17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene (PubChem CID 174131385) has the molecular formula C67H73BN2O and a molecular weight of 933.15 g/mol. Its IUPAC name is 17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene
• PubChem CID: 174131385
• Molecular Formula: C67H73BN2O
• Molecular Weight: 933.15 g/mol
• Exact Mass: 932.58
• IUPAC Name: 17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)C(C)(C)C2C4C(C)(C)CCC2(C)C)cc1
• InChI: InChI=1S/C67H73BN2O/c1-62(2,3)41-25-29-44(30-26-41)70-54-39-50-48(58-61(67(50,14)15)66(12,13)34-33-65(58,10)11)37-49(54)57-59-55(38-47-45-23-19-20-24-56(45)71-60(47)57)69(53-32-28-43(64(7,8)9)36-51(53)68(59)70)52-31-27-42(63(4,5)6)35-46(52)40-21-17-16-18-22-40/h16-32,35-39,58,61H,33-34H2,1-15H3
• InChIKey: UYMGCSUGGDMBKX-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.15
LogP ≤ 5	17.69
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 17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene?

The IUPAC name of 17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene (CID 174131385) is 17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene.

What is the SMILES notation for 17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene?

The canonical SMILES for 17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)C(C)(C)C2C4C(C)(C)CCC2(C)C)cc1.

What is the InChIKey of 17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene?

The InChIKey is UYMGCSUGGDMBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H73BN2O/c1-62(2,3)41-25-29-44(30-26-41)70-54-39-50-48(58-61(67(50,14)15)66(12,13)34-33-65(58,10)11)37-49(54)57-59-55(38-47-45-23-19-20-24-56(45)71-60(47)57)69(53-32-28-43(64(7,8)9)36-51(53)68(59)70)52-31-27-42(63(4,5)6)35-46(52)40-21-17-16-18-22-40/h16-32,35-39,58,61H,33-34H2,1-15H3.

What are the key properties of 17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene?

17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene has a molecular weight of 933.15 g/mol, XLogP of 17.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene is sourced from PubChem (CID 174131385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).