2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]

C59H33BF6N2 — CID 177289402

About 2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]

2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] (PubChem CID 177289402) has the molecular formula C59H33BF6N2 and a molecular weight of 894.73 g/mol. Its IUPAC name is 2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
• PubChem CID: 177289402
• Molecular Formula: C59H33BF6N2
• Molecular Weight: 894.73 g/mol
• Exact Mass: 894.26
• IUPAC Name: 2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
• SMILES: Cc1ccc2c(c1)C1(c3cc(C)ccc3-2)c2ccc3c4c2-n2c5c(cc(C(F)(F)F)cc5c5cc(C(F)(F)F)cc1c52)B4c1c2ccccc2cc2c(-c4ccccc4)c(-c4ccccc4)n-3c12
• InChI: InChI=1S/C59H33BF6N2/c1-30-17-19-38-39-20-18-31(2)24-45(39)57(44(38)23-30)43-21-22-48-51-56(43)68-53-40(26-35(28-46(53)57)58(61,62)63)41-27-36(59(64,65)66)29-47(54(41)68)60(51)50-37-16-10-9-15-34(37)25-42-49(32-11-5-3-6-12-32)52(67(48)55(42)50)33-13-7-4-8-14-33/h3-29H,1-2H3
• InChIKey: ISPCTYATFSKUFR-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.73
LogP ≤ 5	13.69
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 2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

The IUPAC name of 2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] (CID 177289402) is 2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene].

What is the SMILES notation for 2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

The canonical SMILES for 2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] is Cc1ccc2c(c1)C1(c3cc(C)ccc3-2)c2ccc3c4c2-n2c5c(cc(C(F)(F)F)cc5c5cc(C(F)(F)F)cc1c52)B4c1c2ccccc2cc2c(-c4ccccc4)c(-c4ccccc4)n-3c12.

What is the InChIKey of 2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

The InChIKey is ISPCTYATFSKUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H33BF6N2/c1-30-17-19-38-39-20-18-31(2)24-45(39)57(44(38)23-30)43-21-22-48-51-56(43)68-53-40(26-35(28-46(53)57)58(61,62)63)41-27-36(59(64,65)66)29-47(54(41)68)60(51)50-37-16-10-9-15-34(37)25-42-49(32-11-5-3-6-12-32)52(67(48)55(42)50)33-13-7-4-8-14-33/h3-29H,1-2H3.

What are the key properties of 2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] has a molecular weight of 894.73 g/mol, XLogP of 13.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2',7'-dimethyl-23,24-diphenyl-9,14-bis(trifluoromethyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] is sourced from PubChem (CID 177289402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).