7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene

C58H63BN2O — CID 167372445

About 7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene

7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene (PubChem CID 167372445) has the molecular formula C58H63BN2O and a molecular weight of 814.97 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene
• PubChem CID: 167372445
• Molecular Formula: C58H63BN2O
• Molecular Weight: 814.97 g/mol
• Exact Mass: 814.50
• IUPAC Name: 7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene
• SMILES: Cc1ccc(-c2ccc(C)cc2N2c3cc4c(cc3B3c5oc6ccc(C(C)(C)C)cc6c5N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc2c53)C(C)(C)CCC4(C)C)c(C)c1
• InChI: InChI=1S/C58H63BN2O/c1-34-15-22-41(37(4)27-34)42-23-16-35(2)28-47(42)61-48-33-45-44(57(11,12)25-26-58(45,13)14)32-46(48)59-52-49(29-36(3)30-50(52)61)60(40-20-17-38(18-21-40)55(5,6)7)53-43-31-39(56(8,9)10)19-24-51(43)62-54(53)59/h15-24,27-33H,25-26H2,1-14H3
• InChIKey: LTPHHFFHUKOMRV-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.97
LogP ≤ 5	14.36
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-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene?

The IUPAC name of 7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene (CID 167372445) is 7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene is Cc1ccc(-c2ccc(C)cc2N2c3cc4c(cc3B3c5oc6ccc(C(C)(C)C)cc6c5N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc2c53)C(C)(C)CCC4(C)C)c(C)c1.

What is the InChIKey of 7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene?

The InChIKey is LTPHHFFHUKOMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63BN2O/c1-34-15-22-41(37(4)27-34)42-23-16-35(2)28-47(42)61-48-33-45-44(57(11,12)25-26-58(45,13)14)32-46(48)59-52-49(29-36(3)30-50(52)61)60(40-20-17-38(18-21-40)55(5,6)7)53-43-31-39(56(8,9)10)19-24-51(43)62-54(53)59/h15-24,27-33H,25-26H2,1-14H3.

What are the key properties of 7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene?

7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene has a molecular weight of 814.97 g/mol, XLogP of 14.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-(4-tert-butylphenyl)-17-[2-(2,4-dimethylphenyl)-5-methylphenyl]-14,21,21,24,24-pentamethyl-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(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 167372445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).