7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene

C62H71BN2O — CID 167385014

About 7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene

7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene (PubChem CID 167385014) has the molecular formula C62H71BN2O and a molecular weight of 871.07 g/mol. Its IUPAC name is 7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene.

Molecular Properties

• Compound Name: 7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene
• PubChem CID: 167385014
• Molecular Formula: C62H71BN2O
• Molecular Weight: 871.07 g/mol
• Exact Mass: 870.57
• IUPAC Name: 7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3ccc5c(c32)C(C)(C)CCC5(C)C)c2oc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C62H71BN2O/c1-57(2,3)39-22-26-43(27-23-39)64-49-36-42(60(10,11)12)37-50-53(49)63(47-29-28-46-52(55(47)64)62(15,16)33-32-61(46,13)14)56-54(45-35-41(59(7,8)9)25-31-51(45)66-56)65(50)48-30-24-40(58(4,5)6)34-44(48)38-20-18-17-19-21-38/h17-31,34-37H,32-33H2,1-16H3
• InChIKey: ALKQQEWXBOZKOJ-UHFFFAOYSA-N
• XLogP: 15.72
• 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	871.07
LogP ≤ 5	15.72
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 7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene?

The IUPAC name of 7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene (CID 167385014) is 7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene.

What is the SMILES notation for 7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene?

The canonical SMILES for 7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3ccc5c(c32)C(C)(C)CCC5(C)C)c2oc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of 7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene?

The InChIKey is ALKQQEWXBOZKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H71BN2O/c1-57(2,3)39-22-26-43(27-23-39)64-49-36-42(60(10,11)12)37-50-53(49)63(47-29-28-46-52(55(47)64)62(15,16)33-32-61(46,13)14)56-54(45-35-41(59(7,8)9)25-31-51(45)66-56)65(50)48-30-24-40(58(4,5)6)34-44(48)38-20-18-17-19-21-38/h17-31,34-37H,32-33H2,1-16H3.

What are the key properties of 7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene?

7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene has a molecular weight of 871.07 g/mol, XLogP of 15.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,14-ditert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-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),5,7,12,14,16(28),18(27),19(24),25-decaene is sourced from PubChem (CID 167385014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).