11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene

C61H61BN2O — CID 174124860

About 11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene

11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene (PubChem CID 174124860) has the molecular formula C61H61BN2O and a molecular weight of 848.98 g/mol. Its IUPAC name is 11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene.

Molecular Properties

• Compound Name: 11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene
• PubChem CID: 174124860
• Molecular Formula: C61H61BN2O
• Molecular Weight: 848.98 g/mol
• Exact Mass: 848.49
• IUPAC Name: 11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(ccc5c2oc2ccccc25)B4N2c4c-3cc(C(C)(C)C)cc4C3(C)CCCCC23C)c(C)c1
• InChI: InChI=1S/C61H61BN2O/c1-36-29-37(2)53(38(3)30-36)40-31-46-47-34-42(59(7,8)9)35-48-55(47)64(61(11)28-18-17-27-60(48,61)10)62-49-25-24-44-43-21-15-16-22-52(43)65-57(44)56(49)63(51(32-40)54(46)62)50-26-23-41(58(4,5)6)33-45(50)39-19-13-12-14-20-39/h12-16,19-26,29-35H,17-18,27-28H2,1-11H3
• InChIKey: NSAMOKWWFGVXKE-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.98
LogP ≤ 5	15.42
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-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene?

The IUPAC name of 11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene (CID 174124860) is 11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene.

What is the SMILES notation for 11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene?

The canonical SMILES for 11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene is Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(ccc5c2oc2ccccc25)B4N2c4c-3cc(C(C)(C)C)cc4C3(C)CCCCC23C)c(C)c1.

What is the InChIKey of 11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene?

The InChIKey is NSAMOKWWFGVXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61BN2O/c1-36-29-37(2)53(38(3)30-36)40-31-46-47-34-42(59(7,8)9)35-48-55(47)64(61(11)28-18-17-27-60(48,61)10)62-49-25-24-44-43-21-15-16-22-52(43)65-57(44)56(49)63(51(32-40)54(46)62)50-26-23-41(58(4,5)6)33-45(50)39-19-13-12-14-20-39/h12-16,19-26,29-35H,17-18,27-28H2,1-11H3.

What are the key properties of 11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene?

11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene has a molecular weight of 848.98 g/mol, XLogP of 15.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-16-(2,4,6-trimethylphenyl)-22-oxa-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,29.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21(29),23,25,27,30-dodecaene is sourced from PubChem (CID 174124860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).