18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene

C57H69BN2O — CID 167384382

About 18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene

18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene (PubChem CID 167384382) has the molecular formula C57H69BN2O and a molecular weight of 809.00 g/mol. Its IUPAC name is 18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene.

Molecular Properties

• Compound Name: 18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene
• PubChem CID: 167384382
• Molecular Formula: C57H69BN2O
• Molecular Weight: 809.00 g/mol
• Exact Mass: 808.55
• IUPAC Name: 18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc(C(C)(C)C)cc3c2B(c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2c1oc1cc3c(cc21)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C57H69BN2O/c1-34-28-36(53(5,6)7)20-24-44(34)60-47-31-38(55(11,12)13)30-46-50(47)58(49-40-32-41-42(33-48(40)61-51(49)60)57(16,17)27-26-56(41,14)15)43-29-37(54(8,9)10)21-25-45(43)59(46)39-22-18-35(19-23-39)52(2,3)4/h18-25,28-33H,26-27H2,1-17H3
• InChIKey: VDDVVVLVRDCGMZ-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.00
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 18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene?

The IUPAC name of 18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene (CID 167384382) is 18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene.

What is the SMILES notation for 18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene?

The canonical SMILES for 18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene is Cc1cc(C(C)(C)C)ccc1N1c2cc(C(C)(C)C)cc3c2B(c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2c1oc1cc3c(cc21)C(C)(C)CCC3(C)C.

What is the InChIKey of 18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene?

The InChIKey is VDDVVVLVRDCGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69BN2O/c1-34-28-36(53(5,6)7)20-24-44(34)60-47-31-38(55(11,12)13)30-46-50(47)58(49-40-32-41-42(33-48(40)61-51(49)60)57(16,17)27-26-56(41,14)15)43-29-37(54(8,9)10)21-25-45(43)59(46)39-22-18-35(19-23-39)52(2,3)4/h18-25,28-33H,26-27H2,1-17H3.

What are the key properties of 18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene?

18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene has a molecular weight of 809.00 g/mol, XLogP of 14.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,25-ditert-butyl-15-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-6,6,9,9-tetramethyl-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene is sourced from PubChem (CID 167384382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).