23,24-bis(4-tert-butylphenyl)-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]

C65H45BF6N2 — CID 177289696

About 23,24-bis(4-tert-butylphenyl)-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]

23,24-bis(4-tert-butylphenyl)-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 177289696) has the molecular formula C65H45BF6N2 and a molecular weight of 978.89 g/mol. Its IUPAC name is 23,24-bis(4-tert-butylphenyl)-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: 23,24-bis(4-tert-butylphenyl)-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: 177289696
• Molecular Formula: C65H45BF6N2
• Molecular Weight: 978.89 g/mol
• Exact Mass: 978.36
• IUPAC Name: 23,24-bis(4-tert-butylphenyl)-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: CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)n3c4c(c5ccccc5cc24)B2c4c-3ccc3c4-n4c5c2cc(C(F)(F)F)cc5c2cc(C(F)(F)F)cc(c24)C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C65H45BF6N2/c1-61(2,3)37-23-19-34(20-24-37)53-46-29-36-13-7-8-14-41(36)54-59(46)73(56(53)35-21-25-38(26-22-35)62(4,5)6)52-28-27-49-60-55(52)66(54)51-33-40(65(70,71)72)31-45-44-30-39(64(67,68)69)32-50(57(44)74(60)58(45)51)63(49)47-17-11-9-15-42(47)43-16-10-12-18-48(43)63/h7-33H,1-6H3
• InChIKey: JDJZBLIJBRNLBW-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.89
LogP ≤ 5	15.67
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 23,24-bis(4-tert-butylphenyl)-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 23,24-bis(4-tert-butylphenyl)-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 177289696) is 23,24-bis(4-tert-butylphenyl)-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 23,24-bis(4-tert-butylphenyl)-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 23,24-bis(4-tert-butylphenyl)-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 CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)n3c4c(c5ccccc5cc24)B2c4c-3ccc3c4-n4c5c2cc(C(F)(F)F)cc5c2cc(C(F)(F)F)cc(c24)C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 23,24-bis(4-tert-butylphenyl)-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 JDJZBLIJBRNLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H45BF6N2/c1-61(2,3)37-23-19-34(20-24-37)53-46-29-36-13-7-8-14-41(36)54-59(46)73(56(53)35-21-25-38(26-22-35)62(4,5)6)52-28-27-49-60-55(52)66(54)51-33-40(65(70,71)72)31-45-44-30-39(64(67,68)69)32-50(57(44)74(60)58(45)51)63(49)47-17-11-9-15-42(47)43-16-10-12-18-48(43)63/h7-33H,1-6H3.

What are the key properties of 23,24-bis(4-tert-butylphenyl)-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]?

23,24-bis(4-tert-butylphenyl)-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 978.89 g/mol, XLogP of 15.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 23,24-bis(4-tert-butylphenyl)-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 177289696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).