11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene]

C53H45BN2 — CID 174126479

About 11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene]

11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene] (PubChem CID 174126479) has the molecular formula C53H45BN2 and a molecular weight of 720.77 g/mol. Its IUPAC name is 11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene].

Molecular Properties

• Compound Name: 11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene]
• PubChem CID: 174126479
• Molecular Formula: C53H45BN2
• Molecular Weight: 720.77 g/mol
• Exact Mass: 720.37
• IUPAC Name: 11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene]
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3B1c3cccc4c3N(c3ccccc3C43c4ccccc4-c4ccccc43)c3c1c-2cc1ccccc31
• InChI: InChI=1S/C53H45BN2/c1-50(2,3)33-30-38-37-29-32-17-6-7-18-34(32)48-46(37)54(56-47(38)43(31-33)51(4)27-14-15-28-52(51,56)5)44-25-16-24-42-49(44)55(48)45-26-13-12-23-41(45)53(42)39-21-10-8-19-35(39)36-20-9-11-22-40(36)53/h6-13,16-26,29-31H,14-15,27-28H2,1-5H3
• InChIKey: SCRKMKXIQBMTEO-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.77
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene]?

The IUPAC name of 11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene] (CID 174126479) is 11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene].

What is the SMILES notation for 11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene]?

The canonical SMILES for 11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene] is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3B1c3cccc4c3N(c3ccccc3C43c4ccccc4-c4ccccc43)c3c1c-2cc1ccccc31.

What is the InChIKey of 11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene]?

The InChIKey is SCRKMKXIQBMTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45BN2/c1-50(2,3)33-30-38-37-29-32-17-6-7-18-34(32)48-46(37)54(56-47(38)43(31-33)51(4)27-14-15-28-52(51,56)5)44-25-16-24-42-49(44)55(48)45-26-13-12-23-41(45)53(42)39-21-10-8-19-35(39)36-20-9-11-22-40(36)53/h6-13,16-26,29-31H,14-15,27-28H2,1-5H3.

What are the key properties of 11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene]?

11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene] has a molecular weight of 720.77 g/mol, XLogP of 11.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene] is sourced from PubChem (CID 174126479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).