16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene

C71H77BN2O — CID 174128606

About 16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene

16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene (PubChem CID 174128606) has the molecular formula C71H77BN2O and a molecular weight of 985.22 g/mol. Its IUPAC name is 16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene.

Molecular Properties

• Compound Name: 16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene
• PubChem CID: 174128606
• Molecular Formula: C71H77BN2O
• Molecular Weight: 985.22 g/mol
• Exact Mass: 984.61
• IUPAC Name: 16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3oc4cc5c(cc4c3B3c4c(cc6c(c42)C(C)(C)c2ccccc2-6)-c2ccc(C(C)(C)C)cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C71H77BN2O/c1-65(2,3)43-27-31-57(48(36-43)42-22-18-17-19-23-42)73-63-60-49(46-24-20-21-25-52(46)71(60,15)16)39-50-47-29-26-44(66(4,5)6)37-58(47)74(45-28-30-53-54(38-45)68(9,10)33-32-67(53,7)8)72(61(50)63)62-51-40-55-56(41-59(51)75-64(62)73)70(13,14)35-34-69(55,11)12/h17-31,36-41H,32-35H2,1-16H3
• InChIKey: QDUCQXLYUWTBHZ-UHFFFAOYSA-N
• XLogP: 18.41
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.22
LogP ≤ 5	18.41
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 16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene?

The IUPAC name of 16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene (CID 174128606) is 16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene.

What is the SMILES notation for 16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene?

The canonical SMILES for 16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene is CC(C)(C)c1ccc(N2c3oc4cc5c(cc4c3B3c4c(cc6c(c42)C(C)(C)c2ccccc2-6)-c2ccc(C(C)(C)C)cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene?

The InChIKey is QDUCQXLYUWTBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H77BN2O/c1-65(2,3)43-27-31-57(48(36-43)42-22-18-17-19-23-42)73-63-60-49(46-24-20-21-25-52(46)71(60,15)16)39-50-47-29-26-44(66(4,5)6)37-58(47)74(45-28-30-53-54(38-45)68(9,10)33-32-67(53,7)8)72(61(50)63)62-51-40-55-56(41-59(51)75-64(62)73)70(13,14)35-34-69(55,11)12/h17-31,36-41H,32-35H2,1-16H3.

What are the key properties of 16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene?

16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene has a molecular weight of 985.22 g/mol, XLogP of 18.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene is sourced from PubChem (CID 174128606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).