19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene]

C68H57BN2O — CID 174123951

About 19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene]

19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene] (PubChem CID 174123951) has the molecular formula C68H57BN2O and a molecular weight of 929.03 g/mol. Its IUPAC name is 19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene].

Molecular Properties

• Compound Name: 19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene]
• PubChem CID: 174123951
• Molecular Formula: C68H57BN2O
• Molecular Weight: 929.03 g/mol
• Exact Mass: 928.46
• IUPAC Name: 19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene]
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4c(oc5cc6c(cc54)C(C)(C)CCC6(C)C)c1B3N1c3ccccc3C3(c4ccccc4-c4ccccc43)c3cccc-2c31
• InChI: InChI=1S/C68H57BN2O/c1-40-35-49-45-23-18-27-53-63(45)71(57-28-17-16-26-52(57)68(53)50-24-14-12-21-43(50)44-22-13-15-25-51(44)68)69-61(49)59(36-40)70(56-31-29-42(65(2,3)4)37-47(56)41-19-10-9-11-20-41)58-32-30-46-48-38-54-55(39-60(48)72-64(46)62(58)69)67(7,8)34-33-66(54,5)6/h9-32,35-39H,33-34H2,1-8H3
• InChIKey: BIHSKCDSVHBBAH-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.03
LogP ≤ 5	16.59
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 19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene]?

The IUPAC name of 19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene] (CID 174123951) is 19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene].

What is the SMILES notation for 19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene]?

The canonical SMILES for 19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene] is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4c(oc5cc6c(cc54)C(C)(C)CCC6(C)C)c1B3N1c3ccccc3C3(c4ccccc4-c4ccccc43)c3cccc-2c31.

What is the InChIKey of 19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene]?

The InChIKey is BIHSKCDSVHBBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H57BN2O/c1-40-35-49-45-23-18-27-53-63(45)71(57-28-17-16-26-52(57)68(53)50-24-14-12-21-43(50)44-22-13-15-25-51(44)68)69-61(49)59(36-40)70(56-31-29-42(65(2,3)4)37-47(56)41-19-10-9-11-20-41)58-32-30-46-48-38-54-55(39-60(48)72-64(46)62(58)69)67(7,8)34-33-66(54,5)6/h9-32,35-39H,33-34H2,1-8H3.

What are the key properties of 19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene]?

19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene] has a molecular weight of 929.03 g/mol, XLogP of 16.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,22-pentamethylspiro[4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene-30,9'-fluorene] is sourced from PubChem (CID 174123951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).