11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene

C64H78BF3N2O — CID 163437575

About 11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene

11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene (PubChem CID 163437575) has the molecular formula C64H78BF3N2O and a molecular weight of 959.15 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene.

Molecular Properties

• Compound Name: 11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene
• PubChem CID: 163437575
• Molecular Formula: C64H78BF3N2O
• Molecular Weight: 959.15 g/mol
• Exact Mass: 958.62
• IUPAC Name: 11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene
• SMILES: CC1=C(N2c3cc(C(F)(F)F)cc4c3B(c3ccc5c(c3N4c3cc4c(cc3C3=CC=CCC3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3oc4c(c32)C(C)(C)CCC4(C)C)CCC(C(C)(C)C)=C1
• InChI: InChI=1S/C64H78BF3N2O/c1-37-32-39(57(2,3)4)22-25-46(37)69-48-33-40(64(66,67)68)34-49-52(48)65(56-54(69)51-55(71-56)63(15,16)31-30-62(51,13)14)45-24-23-42-50(61(11,12)29-28-58(42,5)6)53(45)70(49)47-36-44-43(59(7,8)26-27-60(44,9)10)35-41(47)38-20-18-17-19-21-38/h17-18,20,23-24,32-36H,19,21-22,25-31H2,1-16H3
• InChIKey: AVUBNZLIMIMBOV-UHFFFAOYSA-N
• XLogP: 16.87
• 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	959.15
LogP ≤ 5	16.87
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 11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene?

The IUPAC name of 11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene (CID 163437575) is 11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene.

What is the SMILES notation for 11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene?

The canonical SMILES for 11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene is CC1=C(N2c3cc(C(F)(F)F)cc4c3B(c3ccc5c(c3N4c3cc4c(cc3C3=CC=CCC3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3oc4c(c32)C(C)(C)CCC4(C)C)CCC(C(C)(C)C)=C1.

What is the InChIKey of 11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene?

The InChIKey is AVUBNZLIMIMBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H78BF3N2O/c1-37-32-39(57(2,3)4)22-25-46(37)69-48-33-40(64(66,67)68)34-49-52(48)65(56-54(69)51-55(71-56)63(15,16)31-30-62(51,13)14)45-24-23-42-50(61(11,12)29-28-58(42,5)6)53(45)70(49)47-36-44-43(59(7,8)26-27-60(44,9)10)35-41(47)38-20-18-17-19-21-38/h17-18,20,23-24,32-36H,19,21-22,25-31H2,1-16H3.

What are the key properties of 11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene?

11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene has a molecular weight of 959.15 g/mol, XLogP of 16.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butyl-2-methylcyclohexa-1,3-dien-1-yl)-17-(3-cyclohexa-1,3-dien-1-yl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,5,8,8,20,20,23,23-octamethyl-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),12,14,16(28),18(27),19(24),25-octaene is sourced from PubChem (CID 163437575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).