15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene

C58H49BN2O — CID 174132847

About 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene

15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene (PubChem CID 174132847) has the molecular formula C58H49BN2O and a molecular weight of 800.86 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene
• PubChem CID: 174132847
• Molecular Formula: C58H49BN2O
• Molecular Weight: 800.86 g/mol
• Exact Mass: 800.39
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4ccccc4c4c3B(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)n2c3c-4cccc3c3ccc4ccccc4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C58H49BN2O/c1-56(2,3)37-25-27-47(43(31-37)34-16-9-8-10-17-34)60-48-30-36-19-12-13-20-38(36)50-42-23-15-22-40-41-26-24-35-18-11-14-21-39(35)52(41)61(53(40)42)59(51(48)50)55-54(60)44-32-45-46(33-49(44)62-55)58(6,7)29-28-57(45,4)5/h8-27,30-33H,28-29H2,1-7H3
• InChIKey: LIDRJOMHNLNNCN-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.86
LogP ≤ 5	14.58
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 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene?

The IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene (CID 174132847) is 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene.

What is the SMILES notation for 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene?

The canonical SMILES for 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene is CC(C)(C)c1ccc(N2c3cc4ccccc4c4c3B(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)n2c3c-4cccc3c3ccc4ccccc4c32)c(-c2ccccc2)c1.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene?

The InChIKey is LIDRJOMHNLNNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49BN2O/c1-56(2,3)37-25-27-47(43(31-37)34-16-9-8-10-17-34)60-48-30-36-19-12-13-20-38(36)50-42-23-15-22-40-41-26-24-35-18-11-14-21-39(35)52(41)61(53(40)42)59(51(48)50)55-54(60)44-32-45-46(33-49(44)62-55)58(6,7)29-28-57(45,4)5/h8-27,30-33H,28-29H2,1-7H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene?

15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene has a molecular weight of 800.86 g/mol, XLogP of 14.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene is sourced from PubChem (CID 174132847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).