34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene

C73H73BN2O — CID 174128602

About 34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene

34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene (PubChem CID 174128602) has the molecular formula C73H73BN2O and a molecular weight of 1005.21 g/mol. Its IUPAC name is 34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene.

Molecular Properties

• Compound Name: 34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene
• PubChem CID: 174128602
• Molecular Formula: C73H73BN2O
• Molecular Weight: 1005.21 g/mol
• Exact Mass: 1004.58
• IUPAC Name: 34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(c5c3B(c3oc6cc7c(cc6c32)C(C)(C)CCC7(C)C)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(-c3ccccc3)cc2-5)-c2ccccc2C4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C73H73BN2O/c1-68(2,3)47-29-33-59(50(39-47)45-24-18-15-19-25-45)75-61-42-58-63(49-26-20-21-27-53(49)73(58,12)13)64-51-38-46(44-22-16-14-17-23-44)28-32-60(51)76(48-30-31-54-55(40-48)70(6,7)35-34-69(54,4)5)74(65(61)64)67-66(75)52-41-56-57(43-62(52)77-67)72(10,11)37-36-71(56,8)9/h14-33,38-43H,34-37H2,1-13H3
• InChIKey: RGDUDKBPCSSWRU-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.21
LogP ≤ 5	18.78
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 34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene?

The IUPAC name of 34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene (CID 174128602) is 34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene.

What is the SMILES notation for 34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene?

The canonical SMILES for 34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene is CC(C)(C)c1ccc(N2c3cc4c(c5c3B(c3oc6cc7c(cc6c32)C(C)(C)CCC7(C)C)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(-c3ccccc3)cc2-5)-c2ccccc2C4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene?

The InChIKey is RGDUDKBPCSSWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H73BN2O/c1-68(2,3)47-29-33-59(50(39-47)45-24-18-15-19-25-45)75-61-42-58-63(49-26-20-21-27-53(49)73(58,12)13)64-51-38-46(44-22-16-14-17-23-44)28-32-60(51)76(48-30-31-54-55(40-48)70(6,7)35-34-69(54,4)5)74(65(61)64)67-66(75)52-41-56-57(43-62(52)77-67)72(10,11)37-36-71(56,8)9/h14-33,38-43H,34-37H2,1-13H3.

What are the key properties of 34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene?

34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene has a molecular weight of 1005.21 g/mol, XLogP of 18.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 34-(4-tert-butyl-2-phenylphenyl)-4,4,26,26,29,29-hexamethyl-15-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.05,10.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1(35),2,5,7,9,11,13(18),14,16,21(33),23,25(30),31-tridecaene is sourced from PubChem (CID 174128602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).