13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene

C65H61BN2O — CID 174142465

About 13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene

13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene (PubChem CID 174142465) has the molecular formula C65H61BN2O and a molecular weight of 897.03 g/mol. Its IUPAC name is 13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene.

Molecular Properties

• Compound Name: 13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene
• PubChem CID: 174142465
• Molecular Formula: C65H61BN2O
• Molecular Weight: 897.03 g/mol
• Exact Mass: 896.49
• IUPAC Name: 13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene
• SMILES: CCCCc1ccc(N2c3ccccc3B3c4c2cc2c(oc5ccccc52)c4-c2cc4c(cc2N3c2ccc(-c3ccccc3)cc2)C(C)(C)C2C4C(C)(C)CCC2(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C65H61BN2O/c1-8-9-20-41-29-34-53(47(37-41)44-23-14-11-15-24-44)67-54-27-18-17-26-52(54)66-60-56(67)39-48-46-25-16-19-28-57(46)69-61(48)58(60)50-38-49-51(65(6,7)62-59(49)63(2,3)35-36-64(62,4)5)40-55(50)68(66)45-32-30-43(31-33-45)42-21-12-10-13-22-42/h10-19,21-34,37-40,59,62H,8-9,20,35-36H2,1-7H3
• InChIKey: RBLPADXCJFZKAR-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.03
LogP ≤ 5	16.81
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 13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene?

The IUPAC name of 13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene (CID 174142465) is 13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene.

What is the SMILES notation for 13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene?

The canonical SMILES for 13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene is CCCCc1ccc(N2c3ccccc3B3c4c2cc2c(oc5ccccc52)c4-c2cc4c(cc2N3c2ccc(-c3ccccc3)cc2)C(C)(C)C2C4C(C)(C)CCC2(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene?

The InChIKey is RBLPADXCJFZKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H61BN2O/c1-8-9-20-41-29-34-53(47(37-41)44-23-14-11-15-24-44)67-54-27-18-17-26-52(54)66-60-56(67)39-48-46-25-16-19-28-57(46)69-61(48)58(60)50-38-49-51(65(6,7)62-59(49)63(2,3)35-36-64(62,4)5)40-55(50)68(66)45-32-30-43(31-33-45)42-21-12-10-13-22-42/h10-19,21-34,37-40,59,62H,8-9,20,35-36H2,1-7H3.

What are the key properties of 13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene?

13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene has a molecular weight of 897.03 g/mol, XLogP of 16.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-21-(4-phenylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14,16,18,22,24(32),33-dodecaene is sourced from PubChem (CID 174142465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).