7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene

C55H63BN2O — CID 167384166

About 7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene

7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene (PubChem CID 167384166) has the molecular formula C55H63BN2O and a molecular weight of 778.93 g/mol. Its IUPAC name is 7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 167384166
• Molecular Formula: C55H63BN2O
• Molecular Weight: 778.93 g/mol
• Exact Mass: 778.50
• IUPAC Name: 7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene
• SMILES: Cc1cc(C)c(N2c3cccc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3oc4ccc(C(C)(C)C)cc4c32)c(C)c1
• InChI: InChI=1S/C55H63BN2O/c1-32-26-33(2)48(34(3)27-32)58-44-17-15-16-43-47(44)56(50-49(58)37-28-35(51(4,5)6)18-21-46(37)59-50)42-30-40-41(55(13,14)25-24-54(40,11)12)31-45(42)57(43)36-19-20-38-39(29-36)53(9,10)23-22-52(38,7)8/h15-21,26-31H,22-25H2,1-14H3
• InChIKey: PSCFGZUACNOAMQ-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.93
LogP ≤ 5	13.44
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-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene (CID 167384166) is 7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene is Cc1cc(C)c(N2c3cccc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3oc4ccc(C(C)(C)C)cc4c32)c(C)c1.

What is the InChIKey of 7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene?

The InChIKey is PSCFGZUACNOAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63BN2O/c1-32-26-33(2)48(34(3)27-32)58-44-17-15-16-43-47(44)56(50-49(58)37-28-35(51(4,5)6)18-21-46(37)59-50)42-30-40-41(55(13,14)25-24-54(40,11)12)31-45(42)57(43)36-19-20-38-39(29-36)53(9,10)23-22-52(38,7)8/h15-21,26-31H,22-25H2,1-14H3.

What are the key properties of 7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene?

7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene has a molecular weight of 778.93 g/mol, XLogP of 13.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-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),5,7,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 167384166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).