25-tert-butyl-15-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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

C63H57BN2O — CID 167372399

About 25-tert-butyl-15-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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 167372399) has the molecular formula C63H57BN2O and a molecular weight of 868.97 g/mol. Its IUPAC name is 25-tert-butyl-15-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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: 167372399
• Molecular Formula: C63H57BN2O
• Molecular Weight: 868.97 g/mol
• Exact Mass: 868.46
• IUPAC Name: 25-tert-butyl-15-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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(c1cc(-c4ccccc4)ccc1-c1ccccc1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C63H57BN2O/c1-40-34-55-58-56(35-40)66(54-36-45(42-20-14-10-15-21-42)26-30-48(54)44-22-16-11-17-23-44)59-49-38-50-51(63(7,8)33-32-62(50,5)6)39-57(49)67-60(59)64(58)52-37-46(61(2,3)4)27-31-53(52)65(55)47-28-24-43(25-29-47)41-18-12-9-13-19-41/h9-31,34-39H,32-33H2,1-8H3
• InChIKey: QMWKODVHKKJMLZ-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.97
LogP ≤ 5	15.47
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-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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 167372399) is 25-tert-butyl-15-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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(c1cc(-c4ccccc4)ccc1-c1ccccc1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 25-tert-butyl-15-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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 QMWKODVHKKJMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H57BN2O/c1-40-34-55-58-56(35-40)66(54-36-45(42-20-14-10-15-21-42)26-30-48(54)44-22-16-11-17-23-44)59-49-38-50-51(63(7,8)33-32-62(50,5)6)39-57(49)67-60(59)64(58)52-37-46(61(2,3)4)27-31-53(52)65(55)47-28-24-43(25-29-47)41-18-12-9-13-19-41/h9-31,34-39H,32-33H2,1-8H3.

What are the key properties of 25-tert-butyl-15-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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 868.97 g/mol, XLogP of 15.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-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 167372399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).