25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C57H67BN2O — CID 167372830

About 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 167372830) has the molecular formula C57H67BN2O and a molecular weight of 806.99 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 167372830
• Molecular Formula: C57H67BN2O
• Molecular Weight: 806.99 g/mol
• Exact Mass: 806.53
• IUPAC Name: 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2ccc(C(C)(C)C)cc2B2c3oc4cc5c(cc4c3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3cccc1c32)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C57H67BN2O/c1-34-29-35(52(2,3)4)19-23-44(34)60-45-24-20-36(53(5,6)7)30-43(45)58-49-46(17-16-18-47(49)60)59(37-21-22-39-40(31-37)55(10,11)26-25-54(39,8)9)50-38-32-41-42(33-48(38)61-51(50)58)57(14,15)28-27-56(41,12)13/h16-24,29-33H,25-28H2,1-15H3
• InChIKey: QOGSPJUOGAIKLJ-UHFFFAOYSA-N
• XLogP: 14.12
• 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	806.99
LogP ≤ 5	14.12
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 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 167372830) is 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is Cc1cc(C(C)(C)C)ccc1N1c2ccc(C(C)(C)C)cc2B2c3oc4cc5c(cc4c3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3cccc1c32)C(C)(C)CCC5(C)C.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is QOGSPJUOGAIKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67BN2O/c1-34-29-35(52(2,3)4)19-23-44(34)60-45-24-20-36(53(5,6)7)30-43(45)58-49-46(17-16-18-47(49)60)59(37-21-22-39-40(31-37)55(10,11)26-25-54(39,8)9)50-38-32-41-42(33-48(38)61-51(50)58)57(14,15)28-27-56(41,12)13/h16-24,29-33H,25-28H2,1-15H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 806.99 g/mol, XLogP of 14.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 167372830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).