25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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

C63H73BN2O — CID 167371595

About 25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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

25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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 167371595) has the molecular formula C63H73BN2O and a molecular weight of 885.10 g/mol. Its IUPAC name is 25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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: 25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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: 167371595
• Molecular Formula: C63H73BN2O
• Molecular Weight: 885.10 g/mol
• Exact Mass: 884.58
• IUPAC Name: 25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C63H73BN2O/c1-38-32-52-55-53(33-38)66(50-28-24-42(60(8,9)10)34-45(50)39-18-20-40(21-19-39)58(2,3)4)56-46-36-47-48(63(16,17)31-30-62(47,14)15)37-54(46)67-57(56)64(55)49-35-43(61(11,12)13)25-29-51(49)65(52)44-26-22-41(23-27-44)59(5,6)7/h18-29,32-37H,30-31H2,1-17H3
• InChIKey: OKNDRBHLPDORII-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.10
LogP ≤ 5	16.03
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-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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 25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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 167371595) is 25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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 25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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 25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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 OKNDRBHLPDORII-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H73BN2O/c1-38-32-52-55-53(33-38)66(50-28-24-42(60(8,9)10)34-45(50)39-18-20-40(21-19-39)58(2,3)4)56-46-36-47-48(63(16,17)31-30-62(47,14)15)37-54(46)67-57(56)64(55)49-35-43(61(11,12)13)25-29-51(49)65(52)44-26-22-41(23-27-44)59(5,6)7/h18-29,32-37H,30-31H2,1-17H3.

What are the key properties of 25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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?

25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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 885.10 g/mol, XLogP of 16.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-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 167371595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).