18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene

C62H73BN2O — CID 167371458

About 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene

18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene (PubChem CID 167371458) has the molecular formula C62H73BN2O and a molecular weight of 873.09 g/mol. Its IUPAC name is 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene.

Molecular Properties

• Compound Name: 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene
• PubChem CID: 167371458
• Molecular Formula: C62H73BN2O
• Molecular Weight: 873.09 g/mol
• Exact Mass: 872.58
• IUPAC Name: 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4oc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C57CC8CC(CC(C8)C5)C7)cc2c43)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C62H73BN2O/c1-57(2,3)40-14-19-44(20-15-40)64-50-23-18-42(59(7,8)9)29-49(50)63-54-51(64)30-43(62-34-37-26-38(35-62)28-39(27-37)36-62)31-52(54)65(45-21-16-41(17-22-45)58(4,5)6)55-46-32-47-48(33-53(46)66-56(55)63)61(12,13)25-24-60(47,10)11/h14-23,29-33,37-39H,24-28,34-36H2,1-13H3
• InChIKey: VERJEAWLEBBYMY-UHFFFAOYSA-N
• XLogP: 15.22
• 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	873.09
LogP ≤ 5	15.22
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-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene?

The IUPAC name of 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene (CID 167371458) is 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene.

What is the SMILES notation for 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene?

The canonical SMILES for 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4oc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C57CC8CC(CC(C8)C5)C7)cc2c43)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene?

The InChIKey is VERJEAWLEBBYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H73BN2O/c1-57(2,3)40-14-19-44(20-15-40)64-50-23-18-42(59(7,8)9)29-49(50)63-54-51(64)30-43(62-34-37-26-38(35-62)28-39(27-37)36-62)31-52(54)65(45-21-16-41(17-22-45)58(4,5)6)55-46-32-47-48(33-53(46)66-56(55)63)61(12,13)25-24-60(47,10)11/h14-23,29-33,37-39H,24-28,34-36H2,1-13H3.

What are the key properties of 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene?

18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene has a molecular weight of 873.09 g/mol, XLogP of 15.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(1-adamantyl)-25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-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),12,16,18,20(28),22(27),23,25-decaene is sourced from PubChem (CID 167371458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).