26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene

C55H37BN2O — CID 174016479

About 26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene

26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene (PubChem CID 174016479) has the molecular formula C55H37BN2O and a molecular weight of 752.73 g/mol. Its IUPAC name is 26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene
• PubChem CID: 174016479
• Molecular Formula: C55H37BN2O
• Molecular Weight: 752.73 g/mol
• Exact Mass: 752.30
• IUPAC Name: 26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene
• SMILES: CC1(C)c2cc3ccccc3cc2N2c3c(cccc31)B1c3c(cc4c(oc5ccccc54)c32)-c2ccc(-c3ccccc3)cc2N1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C55H37BN2O/c1-55(2)45-21-13-22-47-52(45)57(49-32-38-19-10-9-18-37(38)30-46(49)55)53-51-43(33-44-42-20-11-12-23-50(42)59-54(44)53)41-29-26-39(35-16-7-4-8-17-35)31-48(41)58(56(47)51)40-27-24-36(25-28-40)34-14-5-3-6-15-34/h3-33H,1-2H3
• InChIKey: TVYCUJUDTUPQDY-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.73
LogP ≤ 5	13.42
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 26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene?

The IUPAC name of 26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene (CID 174016479) is 26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene.

What is the SMILES notation for 26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene?

The canonical SMILES for 26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene is CC1(C)c2cc3ccccc3cc2N2c3c(cccc31)B1c3c(cc4c(oc5ccccc54)c32)-c2ccc(-c3ccccc3)cc2N1c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene?

The InChIKey is TVYCUJUDTUPQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37BN2O/c1-55(2)45-21-13-22-47-52(45)57(49-32-38-19-10-9-18-37(38)30-46(49)55)53-51-43(33-44-42-20-11-12-23-50(42)59-54(44)53)41-29-26-39(35-16-7-4-8-17-35)31-48(41)58(56(47)51)40-27-24-36(25-28-40)34-14-5-3-6-15-34/h3-33H,1-2H3.

What are the key properties of 26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene?

26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene has a molecular weight of 752.73 g/mol, XLogP of 13.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene is sourced from PubChem (CID 174016479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).