11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

C65H77BN2 — CID 167393268

About 11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 167393268) has the molecular formula C65H77BN2 and a molecular weight of 897.16 g/mol. Its IUPAC name is 11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• PubChem CID: 167393268
• Molecular Formula: C65H77BN2
• Molecular Weight: 897.16 g/mol
• Exact Mass: 896.62
• IUPAC Name: 11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(C(C)(C)c3ccccc3)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C65H77BN2/c1-39-31-55-58-56(32-39)68(52-36-47-45(33-40(52)2)60(6,7)27-28-61(47,8)9)53-34-43(65(16,17)42-21-19-18-20-22-42)23-25-49(53)66(58)50-35-46-48(64(14,15)38-63(46,12)13)37-54(50)67(55)51-26-24-44-57(41(51)3)62(10,11)30-29-59(44,4)5/h18-26,31-37H,27-30,38H2,1-17H3
• InChIKey: OSRBRGCDYLNRRY-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.16
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 167393268) is 11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1ccc4c(c1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(C(C)(C)c3ccccc3)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is OSRBRGCDYLNRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H77BN2/c1-39-31-55-58-56(32-39)68(52-36-47-45(33-40(52)2)60(6,7)27-28-61(47,8)9)53-34-43(65(16,17)42-21-19-18-20-22-42)23-25-49(53)66(58)50-35-46-48(64(14,15)38-63(46,12)13)37-54(50)67(55)51-26-24-44-57(41(51)3)62(10,11)30-29-59(44,4)5/h18-26,31-37H,27-30,38H2,1-17H3.

What are the key properties of 11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 897.16 g/mol, XLogP of 15.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18,18,20,20-pentamethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-(2-phenylpropan-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 167393268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).