17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene

C74H89BN2O — CID 169284072

About 17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene

17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene (PubChem CID 169284072) has the molecular formula C74H89BN2O and a molecular weight of 1038.38 g/mol. Its IUPAC name is 17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene.

Molecular Properties

• Compound Name: 17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene
• PubChem CID: 169284072
• Molecular Formula: C74H89BN2O
• Molecular Weight: 1038.38 g/mol
• Exact Mass: 1037.74
• IUPAC Name: 17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene
• SMILES: [2H]c1c([2H])c([2H])c(C(c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(oc5c2C(C)(C)CCC5(C)C)B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2C)C(C)(C)CCC4(C)C)c2ccc3c(c2)C(C)(C)CCC3(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C74H89BN2O/c1-45-39-50(68(5,6)7)28-32-57(45)77-58-44-55-54(71(12,13)35-36-72(55,14)15)43-56(58)75-63-59(76(51-29-26-49(27-30-51)67(2,3)4)64-62-65(78-66(64)75)74(18,19)38-37-73(62,16)17)41-48(42-60(63)77)61(46-23-21-20-22-24-46)47-25-31-52-53(40-47)70(10,11)34-33-69(52,8)9/h20-32,39-44,61H,33-38H2,1-19H3/i20D,21D,22D,23D,24D
• InChIKey: XJJCWRQACPCCSP-BPHIWDSRSA-N
• XLogP: 18.49
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.38
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The IUPAC name of 17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene (CID 169284072) is 17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene.

What is the SMILES notation for 17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The canonical SMILES for 17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene is [2H]c1c([2H])c([2H])c(C(c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(oc5c2C(C)(C)CCC5(C)C)B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2C)C(C)(C)CCC4(C)C)c2ccc3c(c2)C(C)(C)CCC3(C)C)c([2H])c1[2H].

What is the InChIKey of 17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The InChIKey is XJJCWRQACPCCSP-BPHIWDSRSA-N. The full InChI is InChI=1S/C74H89BN2O/c1-45-39-50(68(5,6)7)28-32-57(45)77-58-44-55-54(71(12,13)35-36-72(55,14)15)43-56(58)75-63-59(76(51-29-26-49(27-30-51)67(2,3)4)64-62-65(78-66(64)75)74(18,19)38-37-73(62,16)17)41-48(42-60(63)77)61(46-23-21-20-22-24-46)47-25-31-52-53(40-47)70(10,11)34-33-69(52,8)9/h20-32,39-44,61H,33-38H2,1-19H3/i20D,21D,22D,23D,24D.

What are the key properties of 17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene has a molecular weight of 1038.38 g/mol, XLogP of 18.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-tert-butyl-2-methylphenyl)-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-14-[(2,3,4,5,6-pentadeuteriophenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene is sourced from PubChem (CID 169284072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).