11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene

C59H62BF3N2O — CID 167384188

About 11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene

11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene (PubChem CID 167384188) has the molecular formula C59H62BF3N2O and a molecular weight of 882.96 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene.

Molecular Properties

• Compound Name: 11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene
• PubChem CID: 167384188
• Molecular Formula: C59H62BF3N2O
• Molecular Weight: 882.96 g/mol
• Exact Mass: 882.49
• IUPAC Name: 11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene
• SMILES: CC1(C)CCC(C)(C)C2CC3=C(C=C21)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(C(F)(F)F)cc2c1B3c1oc3ccccc3c1N2c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C59H62BF3N2O/c1-54(2,3)36-21-24-46(40(29-36)35-17-13-12-14-18-35)65-49-31-37(59(61,62)63)30-48-51(49)60(53-52(65)39-19-15-16-20-50(39)66-53)45-33-43-44(58(10,11)28-27-57(43,8)9)34-47(45)64(48)38-22-23-41-42(32-38)56(6,7)26-25-55(41,4)5/h12-24,29-32,34,43H,25-28,33H2,1-11H3
• InChIKey: DVCBZCNYJIBEON-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.96
LogP ≤ 5	15.89
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-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene?

The IUPAC name of 11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene (CID 167384188) is 11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene.

What is the SMILES notation for 11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene?

The canonical SMILES for 11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene is CC1(C)CCC(C)(C)C2CC3=C(C=C21)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(C(F)(F)F)cc2c1B3c1oc3ccccc3c1N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene?

The InChIKey is DVCBZCNYJIBEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62BF3N2O/c1-54(2,3)36-21-24-46(40(29-36)35-17-13-12-14-18-35)65-49-31-37(59(61,62)63)30-48-51(49)60(53-52(65)39-19-15-16-20-50(39)66-53)45-33-43-44(58(10,11)28-27-57(43,8)9)34-47(45)64(48)38-22-23-41-42(32-38)56(6,7)26-25-55(41,4)5/h12-24,29-32,34,43H,25-28,33H2,1-11H3.

What are the key properties of 11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene?

11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene has a molecular weight of 882.96 g/mol, XLogP of 15.89, 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-phenylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18(27),19-nonaene is sourced from PubChem (CID 167384188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).