6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene

C67H69BN2O — CID 174130303

About 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene

6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene (PubChem CID 174130303) has the molecular formula C67H69BN2O and a molecular weight of 929.11 g/mol. Its IUPAC name is 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene.

Molecular Properties

• Compound Name: 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene
• PubChem CID: 174130303
• Molecular Formula: C67H69BN2O
• Molecular Weight: 929.11 g/mol
• Exact Mass: 928.55
• IUPAC Name: 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2C3=C(B4c5c(cc6oc7ccccc7c6c52)-c2cc(C(C)(C)C)cc5c6cc(C(C)(C)C)ccc6n4c25)C(C)(C)c2cc4c(cc23)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C67H69BN2O/c1-62(2,3)39-25-27-52(43(31-39)38-21-17-16-18-22-38)69-59-48-35-50-51(66(12,13)30-29-65(50,10)11)37-49(48)67(14,15)61(59)68-57-45(36-55-56(60(57)69)42-23-19-20-24-54(42)71-55)47-34-41(64(7,8)9)33-46-44-32-40(63(4,5)6)26-28-53(44)70(68)58(46)47/h16-28,31-37H,29-30H2,1-15H3
• InChIKey: WLAYRWKZBXXREW-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.11
LogP ≤ 5	17.72
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 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene?

The IUPAC name of 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene (CID 174130303) is 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene.

What is the SMILES notation for 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene?

The canonical SMILES for 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene is CC(C)(C)c1ccc(N2C3=C(B4c5c(cc6oc7ccccc7c6c52)-c2cc(C(C)(C)C)cc5c6cc(C(C)(C)C)ccc6n4c25)C(C)(C)c2cc4c(cc23)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene?

The InChIKey is WLAYRWKZBXXREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H69BN2O/c1-62(2,3)39-25-27-52(43(31-39)38-21-17-16-18-22-38)69-59-48-35-50-51(66(12,13)30-29-65(50,10)11)37-49(48)67(14,15)61(59)68-57-45(36-55-56(60(57)69)42-23-19-20-24-54(42)71-55)47-34-41(64(7,8)9)33-46-44-32-40(63(4,5)6)26-28-53(44)70(68)58(46)47/h16-28,31-37H,29-30H2,1-15H3.

What are the key properties of 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene?

6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene has a molecular weight of 929.11 g/mol, XLogP of 17.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-31,31,34,34,38,38-hexamethyl-17-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(40),27(39),28,30(35),36-hexadecaene is sourced from PubChem (CID 174130303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).