14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene

C66H63BN2O — CID 163806886

About 14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene

14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene (PubChem CID 163806886) has the molecular formula C66H63BN2O and a molecular weight of 911.06 g/mol. Its IUPAC name is 14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene.

Molecular Properties

• Compound Name: 14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene
• PubChem CID: 163806886
• Molecular Formula: C66H63BN2O
• Molecular Weight: 911.06 g/mol
• Exact Mass: 910.50
• IUPAC Name: 14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc6c(oc7ccccc76)c5N(c5ccccc5-c5ccccc5)c5cc(-c6c(C)cccc6C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C66H63BN2O/c1-39-20-19-21-40(2)59(39)43-33-56-60-57(34-43)69(53-26-17-15-24-44(53)42-22-13-12-14-23-42)61-51(29-28-46-45-25-16-18-27-58(45)70-62(46)61)67(60)52-35-48-50(66(10,11)38-65(48,8)9)37-55(52)68(56)54-36-49-47(32-41(54)3)63(4,5)30-31-64(49,6)7/h12-29,32-37H,30-31,38H2,1-11H3
• InChIKey: NJTRXMHQBUBDJM-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.06
LogP ≤ 5	16.24
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 14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene?

The IUPAC name of 14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene (CID 163806886) is 14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene.

What is the SMILES notation for 14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene?

The canonical SMILES for 14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc6c(oc7ccccc76)c5N(c5ccccc5-c5ccccc5)c5cc(-c6c(C)cccc6C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene?

The InChIKey is NJTRXMHQBUBDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H63BN2O/c1-39-20-19-21-40(2)59(39)43-33-56-60-57(34-43)69(53-26-17-15-24-44(53)42-22-13-12-14-23-42)61-51(29-28-46-45-25-16-18-27-58(45)70-62(46)61)67(60)52-35-48-50(66(10,11)38-65(48,8)9)37-55(52)68(56)54-36-49-47(32-41(54)3)63(4,5)30-31-64(49,6)7/h12-29,32-37H,30-31,38H2,1-11H3.

What are the key properties of 14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene?

14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene has a molecular weight of 911.06 g/mol, XLogP of 16.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2,6-dimethylphenyl)-5,5,7,7-tetramethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(2-phenylphenyl)-20-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.021,26]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),21,23,25,28-dodecaene is sourced from PubChem (CID 163806886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).