6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene

C62H69BN2O — CID 174123801

About 6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene

6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene (PubChem CID 174123801) has the molecular formula C62H69BN2O and a molecular weight of 869.06 g/mol. Its IUPAC name is 6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene.

Molecular Properties

• Compound Name: 6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene
• PubChem CID: 174123801
• Molecular Formula: C62H69BN2O
• Molecular Weight: 869.06 g/mol
• Exact Mass: 868.55
• IUPAC Name: 6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1ccc4oc5ccccc5c4c1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1-2)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C62H69BN2O/c1-36-29-41-40-33-45-47(62(13,14)28-26-60(45,9)10)35-50(40)65(38-19-20-42-44(32-38)59(7,8)24-23-57(42,3)4)63-55(41)51(30-36)64(48-21-22-53-54(56(48)63)39-17-15-16-18-52(39)66-53)49-34-46-43(31-37(49)2)58(5,6)25-27-61(46,11)12/h15-22,29-35H,23-28H2,1-14H3
• InChIKey: XPTIHNGLTOBWHE-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.06
LogP ≤ 5	15.96
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 6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene?

The IUPAC name of 6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene (CID 174123801) is 6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene.

What is the SMILES notation for 6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene?

The canonical SMILES for 6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1ccc4oc5ccccc5c4c1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1-2)C(C)(C)CCC3(C)C.

What is the InChIKey of 6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene?

The InChIKey is XPTIHNGLTOBWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H69BN2O/c1-36-29-41-40-33-45-47(62(13,14)28-26-60(45,9)10)35-50(40)65(38-19-20-42-44(32-38)59(7,8)24-23-57(42,3)4)63-55(41)51(30-36)64(48-21-22-53-54(56(48)63)39-17-15-16-18-52(39)66-53)49-34-46-43(31-37(49)2)58(5,6)25-27-61(46,11)12/h15-22,29-35H,23-28H2,1-14H3.

What are the key properties of 6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene?

6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene has a molecular weight of 869.06 g/mol, XLogP of 15.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,9,9,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.024,29]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),24,26,28-dodecaene is sourced from PubChem (CID 174123801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).