7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]

C65H51BF6N2 — CID 177289721

About 7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]

7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene] (PubChem CID 177289721) has the molecular formula C65H51BF6N2 and a molecular weight of 984.94 g/mol. Its IUPAC name is 7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]
• PubChem CID: 177289721
• Molecular Formula: C65H51BF6N2
• Molecular Weight: 984.94 g/mol
• Exact Mass: 984.40
• IUPAC Name: 7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]
• SMILES: CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)n3c4c(cc(C(C)(C)C)cc24)B2c4c-3ccc3c4-n4c5c2cc(C(F)(F)F)cc5c2cc(C(F)(F)F)cc(c24)C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C65H51BF6N2/c1-60(2,3)36-22-18-34(19-23-36)53-45-28-38(62(7,8)9)32-50-58(45)73(55(53)35-20-24-37(25-21-35)61(4,5)6)52-27-26-48-59-54(52)66(50)51-33-40(65(70,71)72)30-44-43-29-39(64(67,68)69)31-49(56(43)74(59)57(44)51)63(48)46-16-12-10-14-41(46)42-15-11-13-17-47(42)63/h10-33H,1-9H3
• InChIKey: ICANEQODLWOALI-UHFFFAOYSA-N
• XLogP: 15.81
• 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	984.94
LogP ≤ 5	15.81
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 7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]?

The IUPAC name of 7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene] (CID 177289721) is 7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene].

What is the SMILES notation for 7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]?

The canonical SMILES for 7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene] is CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)n3c4c(cc(C(C)(C)C)cc24)B2c4c-3ccc3c4-n4c5c2cc(C(F)(F)F)cc5c2cc(C(F)(F)F)cc(c24)C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]?

The InChIKey is ICANEQODLWOALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H51BF6N2/c1-60(2,3)36-22-18-34(19-23-36)53-45-28-38(62(7,8)9)32-50-58(45)73(55(53)35-20-24-37(25-21-35)61(4,5)6)52-27-26-48-59-54(52)66(50)51-33-40(65(70,71)72)30-44-43-29-39(64(67,68)69)31-49(56(43)74(59)57(44)51)63(48)46-16-12-10-14-41(46)42-15-11-13-17-47(42)63/h10-33H,1-9H3.

What are the key properties of 7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]?

7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene] has a molecular weight of 984.94 g/mol, XLogP of 15.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-10,11-bis(4-tert-butylphenyl)-20,25-bis(trifluoromethyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5,7,9(30),10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene] is sourced from PubChem (CID 177289721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).