23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene

C62H43BN2O — CID 174137786

About 23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene

23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene (PubChem CID 174137786) has the molecular formula C62H43BN2O and a molecular weight of 842.85 g/mol. Its IUPAC name is 23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene.

Molecular Properties

• Compound Name: 23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene
• PubChem CID: 174137786
• Molecular Formula: C62H43BN2O
• Molecular Weight: 842.85 g/mol
• Exact Mass: 842.35
• IUPAC Name: 23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene
• SMILES: CCCCc1ccc(N2c3cc4c(cc3B3c5c2cc2ccccc2c5-c2cc(-c5ccccc5)cc5c6cc(-c7ccccc7)ccc6n3c25)oc2ccccc24)c(-c2ccccc2)c1
• InChI: InChI=1S/C62H43BN2O/c1-2-3-17-39-28-30-54(48(32-39)42-22-11-6-12-23-42)64-56-37-50-47-26-15-16-27-58(47)66-59(50)38-53(56)63-61-57(64)36-44-24-13-14-25-46(44)60(61)52-35-45(41-20-9-5-10-21-41)34-51-49-33-43(40-18-7-4-8-19-40)29-31-55(49)65(63)62(51)52/h4-16,18-38H,2-3,17H2,1H3
• InChIKey: KWGTXFFOFURVSN-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.85
LogP ≤ 5	15.61
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 23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene?

The IUPAC name of 23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene (CID 174137786) is 23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene.

What is the SMILES notation for 23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene?

The canonical SMILES for 23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene is CCCCc1ccc(N2c3cc4c(cc3B3c5c2cc2ccccc2c5-c2cc(-c5ccccc5)cc5c6cc(-c7ccccc7)ccc6n3c25)oc2ccccc24)c(-c2ccccc2)c1.

What is the InChIKey of 23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene?

The InChIKey is KWGTXFFOFURVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43BN2O/c1-2-3-17-39-28-30-54(48(32-39)42-22-11-6-12-23-42)64-56-37-50-47-26-15-16-27-58(47)66-59(50)38-53(56)63-61-57(64)36-44-24-13-14-25-46(44)60(61)52-35-45(41-20-9-5-10-21-41)34-51-49-33-43(40-18-7-4-8-19-40)29-31-55(49)65(63)62(51)52/h4-16,18-38H,2-3,17H2,1H3.

What are the key properties of 23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene?

23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene has a molecular weight of 842.85 g/mol, XLogP of 15.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-butyl-2-phenylphenyl)-6,11-diphenyl-33-oxa-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.015,20.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14(37),15,17,19,21,24,26(34),27,29,31,35-heptadecaene is sourced from PubChem (CID 174137786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).