15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene

C70H95BN2O — CID 167383830

About 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene

15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene (PubChem CID 167383830) has the molecular formula C70H95BN2O and a molecular weight of 991.35 g/mol. Its IUPAC name is 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene.

Molecular Properties

• Compound Name: 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene
• PubChem CID: 167383830
• Molecular Formula: C70H95BN2O
• Molecular Weight: 991.35 g/mol
• Exact Mass: 990.75
• IUPAC Name: 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene
• SMILES: CC1=CC2C(C=C1N1C3=C4B(c5cc6c(cc51)C(C)(C)CCC6(C)C)c1oc5cc6c(cc5c1N(C1CC5=C(C=C1C)C(C)(C)CCC5(C)C)C4CC(C(C)(C)C)=C3)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C70H95BN2O/c1-40-30-44-48(67(14,15)26-22-63(44,6)7)36-53(40)72-55-38-50-47(66(12,13)25-28-69(50,18)19)35-52(55)71-59-56(72)32-42(62(3,4)5)33-57(59)73(54-37-49-45(31-41(54)2)64(8,9)23-27-68(49,16)17)60-43-34-46-51(39-58(43)74-61(60)71)70(20,21)29-24-65(46,10)11/h30-32,34-36,38-39,44,48,54,57H,22-29,33,37H2,1-21H3
• InChIKey: WXBYGMHZIDAVGK-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.35
LogP ≤ 5	17.70
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 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene?

The IUPAC name of 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene (CID 167383830) is 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene.

What is the SMILES notation for 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene?

The canonical SMILES for 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene is CC1=CC2C(C=C1N1C3=C4B(c5cc6c(cc51)C(C)(C)CCC6(C)C)c1oc5cc6c(cc5c1N(C1CC5=C(C=C1C)C(C)(C)CCC5(C)C)C4CC(C(C)(C)C)=C3)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene?

The InChIKey is WXBYGMHZIDAVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H95BN2O/c1-40-30-44-48(67(14,15)26-22-63(44,6)7)36-53(40)72-55-38-50-47(66(12,13)25-28-69(50,18)19)35-52(55)71-59-56(72)32-42(62(3,4)5)33-57(59)73(54-37-49-45(31-41(54)2)64(8,9)23-27-68(49,16)17)60-43-34-46-51(39-58(43)74-61(60)71)70(20,21)29-24-65(46,10)11/h30-32,34-36,38-39,44,48,54,57H,22-29,33,37H2,1-21H3.

What are the key properties of 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene?

15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene has a molecular weight of 991.35 g/mol, XLogP of 17.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-18-(3,5,5,8,8-pentamethyl-1,2,6,7-tetrahydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,19(31),20,22(27),28-nonaene is sourced from PubChem (CID 167383830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).