24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene

C50H35BN2O2 — CID 174126699

About 24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene

24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene (PubChem CID 174126699) has the molecular formula C50H35BN2O2 and a molecular weight of 706.65 g/mol. Its IUPAC name is 24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene.

Molecular Properties

• Compound Name: 24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene
• PubChem CID: 174126699
• Molecular Formula: C50H35BN2O2
• Molecular Weight: 706.65 g/mol
• Exact Mass: 706.28
• IUPAC Name: 24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2ccccc2c5-c2cccc5c2N3c2ccccc2O5)oc2ccccc24)c(-c2ccccc2)c1
• InChI: InChI=1S/C50H35BN2O2/c1-50(2,3)32-24-25-39(36(27-32)30-14-5-4-6-15-30)52-41-28-37-34-18-9-11-21-43(34)54-46(37)29-38(41)51-48-42(52)26-31-16-7-8-17-33(31)47(48)35-19-13-23-45-49(35)53(51)40-20-10-12-22-44(40)55-45/h4-29H,1-3H3
• InChIKey: WZIGLDXLIBTDPM-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.65
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene?

The IUPAC name of 24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene (CID 174126699) is 24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene.

What is the SMILES notation for 24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene?

The canonical SMILES for 24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2ccccc2c5-c2cccc5c2N3c2ccccc2O5)oc2ccccc24)c(-c2ccccc2)c1.

What is the InChIKey of 24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene?

The InChIKey is WZIGLDXLIBTDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35BN2O2/c1-50(2,3)32-24-25-39(36(27-32)30-14-5-4-6-15-30)52-41-28-37-34-18-9-11-21-43(34)54-46(37)29-38(41)51-48-42(52)26-31-16-7-8-17-33(31)47(48)35-19-13-23-45-49(35)53(51)40-20-10-12-22-44(40)55-45/h4-29H,1-3H3.

What are the key properties of 24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene?

24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene has a molecular weight of 706.65 g/mol, XLogP of 12.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene is sourced from PubChem (CID 174126699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).