5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene

C67H71BN2O — CID 163690582

About 5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene

5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene (PubChem CID 163690582) has the molecular formula C67H71BN2O and a molecular weight of 931.13 g/mol. Its IUPAC name is 5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene.

Molecular Properties

• Compound Name: 5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene
• PubChem CID: 163690582
• Molecular Formula: C67H71BN2O
• Molecular Weight: 931.13 g/mol
• Exact Mass: 930.57
• IUPAC Name: 5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc6oc7ccccc7c6c5N(c5cc6c(cc5C)C(C)(C)CCC6(C)C)c5cc(-c6ccccc6)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C67H71BN2O/c1-39-30-44-47(64(7,8)28-26-62(44,3)4)35-52(39)69-54-37-49-46(66(11,12)38-67(49,13)14)34-51(54)68-50-24-25-58-59(43-22-18-19-23-57(43)71-58)61(50)70(56-33-42(32-55(69)60(56)68)41-20-16-15-17-21-41)53-36-48-45(31-40(53)2)63(5,6)27-29-65(48,9)10/h15-25,30-37H,26-29,38H2,1-14H3
• InChIKey: JSQDFEAJTKSOCZ-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.13
LogP ≤ 5	16.61
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 5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene?

The IUPAC name of 5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene (CID 163690582) is 5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene.

What is the SMILES notation for 5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene?

The canonical SMILES for 5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc6oc7ccccc7c6c5N(c5cc6c(cc5C)C(C)(C)CCC6(C)C)c5cc(-c6ccccc6)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene?

The InChIKey is JSQDFEAJTKSOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H71BN2O/c1-39-30-44-47(64(7,8)28-26-62(44,3)4)35-52(39)69-54-37-49-46(66(11,12)38-67(49,13)14)34-51(54)68-50-24-25-58-59(43-22-18-19-23-57(43)71-58)61(50)70(56-33-42(32-55(69)60(56)68)41-20-16-15-17-21-41)53-36-48-45(31-40(53)2)63(5,6)27-29-65(48,9)10/h15-25,30-37H,26-29,38H2,1-14H3.

What are the key properties of 5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene?

5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene has a molecular weight of 931.13 g/mol, XLogP of 16.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12(31),13,15,18(30),19(27),20,22,24,28-dodecaene is sourced from PubChem (CID 163690582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).