12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene

C75H95BN2O — CID 167383831

About 12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene

12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene (PubChem CID 167383831) has the molecular formula C75H95BN2O and a molecular weight of 1051.41 g/mol. Its IUPAC name is 12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene.

Molecular Properties

• Compound Name: 12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene
• PubChem CID: 167383831
• Molecular Formula: C75H95BN2O
• Molecular Weight: 1051.41 g/mol
• Exact Mass: 1050.75
• IUPAC Name: 12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene
• SMILES: CC1=CC2=C3B(C4=C(CC5C(=C4)C(C)(C)CCC5(C)C)N2C2CC4=C(C=C2C2=c5ccccc5=CCC2)C(C)(C)CCC4(C)C)c2oc4cc5c(cc4c2N(C2=CC4C(C=C2)C(C)(C)CCC4(C)C)C3C1)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C75H95BN2O/c1-44-35-62-65-63(36-44)78(60-41-56-53(70(6,7)29-32-73(56,12)13)38-49(60)48-24-20-22-45-21-18-19-23-47(45)48)61-42-57-55(72(10,11)31-33-74(57,14)15)40-59(61)76(65)67-66(50-39-54-58(43-64(50)79-67)75(16,17)34-30-71(54,8)9)77(62)46-25-26-51-52(37-46)69(4,5)28-27-68(51,2)3/h18-19,21-23,25-26,36-40,43,51-52,57,60,62H,20,24,27-35,41-42H2,1-17H3
• InChIKey: ZWRBQQVOQXRKSQ-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.41
LogP ≤ 5	17.52
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 12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene?

The IUPAC name of 12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene (CID 167383831) is 12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene.

What is the SMILES notation for 12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene?

The canonical SMILES for 12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene is CC1=CC2=C3B(C4=C(CC5C(=C4)C(C)(C)CCC5(C)C)N2C2CC4=C(C=C2C2=c5ccccc5=CCC2)C(C)(C)CCC4(C)C)c2oc4cc5c(cc4c2N(C2=CC4C(C=C2)C(C)(C)CCC4(C)C)C3C1)C(C)(C)CCC5(C)C.

What is the InChIKey of 12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene?

The InChIKey is ZWRBQQVOQXRKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H95BN2O/c1-44-35-62-65-63(36-44)78(60-41-56-53(70(6,7)29-32-73(56,12)13)38-49(60)48-24-20-22-45-21-18-19-23-47(45)48)61-42-57-55(72(10,11)31-33-74(57,14)15)40-59(61)76(65)67-66(50-39-54-58(43-64(50)79-67)75(16,17)34-30-71(54,8)9)77(62)46-25-26-51-52(37-46)69(4,5)28-27-68(51,2)3/h18-19,21-23,25-26,36-40,43,51-52,57,60,62H,20,24,27-35,41-42H2,1-17H3.

What are the key properties of 12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene?

12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene has a molecular weight of 1051.41 g/mol, XLogP of 17.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(2,3-dihydronaphthalen-1-yl)-5,5,8,8-tetramethyl-1,2,6,7-tetrahydronaphthalen-2-yl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-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(11),3,13(32),14,19(31),20,22(27),28-octaene is sourced from PubChem (CID 167383831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).