16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene

C62H67BN2O — CID 167371632

About 16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene

16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene (PubChem CID 167371632) has the molecular formula C62H67BN2O and a molecular weight of 872.07 g/mol. Its IUPAC name is 16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene.

Molecular Properties

• Compound Name: 16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene
• PubChem CID: 167371632
• Molecular Formula: C62H67BN2O
• Molecular Weight: 872.07 g/mol
• Exact Mass: 871.57
• IUPAC Name: 16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5cc6c(cc25)C2(C)CCC6(C)CC2)B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C62H67BN2O/c1-57(2,3)40-18-21-42(22-19-40)64-50-25-20-41(58(4,5)6)34-49(50)63-54-51(64)32-39(38-16-14-13-15-17-38)33-52(54)65(43-23-24-45-46(35-43)60(9,10)27-26-59(45,7)8)55-44-36-47-48(37-53(44)66-56(55)63)62(12)30-28-61(47,11)29-31-62/h13-25,32-37H,26-31H2,1-12H3/i13D,14D,15D,16D,17D
• InChIKey: ZFWRTNDISDCHEZ-BXUSNCESSA-N
• XLogP: 15.23
• 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	872.07
LogP ≤ 5	15.23
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 16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?

The IUPAC name of 16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene (CID 167371632) is 16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene.

What is the SMILES notation for 16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?

The canonical SMILES for 16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5cc6c(cc25)C2(C)CCC6(C)CC2)B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c([2H])c1[2H].

What is the InChIKey of 16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?

The InChIKey is ZFWRTNDISDCHEZ-BXUSNCESSA-N. The full InChI is InChI=1S/C62H67BN2O/c1-57(2,3)40-18-21-42(22-19-40)64-50-25-20-41(58(4,5)6)34-49(50)63-54-51(64)32-39(38-16-14-13-15-17-38)33-52(54)65(43-23-24-45-46(35-43)60(9,10)27-26-59(45,7)8)55-44-36-47-48(37-53(44)66-56(55)63)62(12)30-28-61(47,11)29-31-62/h13-25,32-37H,26-31H2,1-12H3/i13D,14D,15D,16D,17D.

What are the key properties of 16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?

16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene has a molecular weight of 872.07 g/mol, XLogP of 15.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-12-(4-tert-butylphenyl)-1,25-dimethyl-9-(2,3,4,5,6-pentadeuteriophenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene is sourced from PubChem (CID 167371632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).