37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene]

C57H39BN2O — CID 174126316

About 37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene]

37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene] (PubChem CID 174126316) has the molecular formula C57H39BN2O and a molecular weight of 778.76 g/mol. Its IUPAC name is 37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene].

Molecular Properties

• Compound Name: 37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene]
• PubChem CID: 174126316
• Molecular Formula: C57H39BN2O
• Molecular Weight: 778.76 g/mol
• Exact Mass: 778.32
• IUPAC Name: 37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene]
• SMILES: CC(C)(C)c1ccc(N2B3c4cccc5c4N(c4ccccc4C54c5ccccc5-c5ccccc54)c4c3c(cc3ccccc43)-c3cc4oc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C57H39BN2O/c1-56(2,3)35-27-29-36(30-28-35)60-50-32-42-40-19-8-13-26-51(40)61-52(42)33-41(50)43-31-34-15-4-5-16-37(34)54-53(43)58(60)48-24-14-23-47-55(48)59(54)49-25-12-11-22-46(49)57(47)44-20-9-6-17-38(44)39-18-7-10-21-45(39)57/h4-33H,1-3H3
• InChIKey: COXVCAMDGJNVKE-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.76
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 37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene]?

The IUPAC name of 37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene] (CID 174126316) is 37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene].

What is the SMILES notation for 37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene]?

The canonical SMILES for 37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene] is CC(C)(C)c1ccc(N2B3c4cccc5c4N(c4ccccc4C54c5ccccc5-c5ccccc54)c4c3c(cc3ccccc43)-c3cc4oc5ccccc5c4cc32)cc1.

What is the InChIKey of 37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene]?

The InChIKey is COXVCAMDGJNVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39BN2O/c1-56(2,3)35-27-29-36(30-28-35)60-50-32-42-40-19-8-13-26-51(40)61-52(42)33-41(50)43-31-34-15-4-5-16-37(34)54-53(43)58(60)48-24-14-23-47-55(48)59(54)49-25-12-11-22-46(49)57(47)44-20-9-6-17-38(44)39-18-7-10-21-45(39)57/h4-33H,1-3H3.

What are the key properties of 37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene]?

37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene] has a molecular weight of 778.76 g/mol, XLogP of 13.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 37-(4-tert-butylphenyl)spiro[27-oxa-14,37-diaza-1-boradecacyclo[21.14.1.12,6.08,13.015,38.016,21.024,36.026,34.028,33.014,39]nonatriaconta-2(39),3,5,8,10,12,15(38),16,18,20,22,24(36),25,28,30,32,34-heptadecaene-7,9'-fluorene] is sourced from PubChem (CID 174126316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).