23,24-bis(4-tert-butylphenyl)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene]

C₇₇H₇₉BN₂ — CID 177289424

About 23,24-bis(4-tert-butylphenyl)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene]

23,24-bis(4-tert-butylphenyl)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene] (PubChem CID 177289424) has the molecular formula C₇₇H₇₉BN₂ and a molecular weight of 1043.30 g/mol. Its IUPAC name is 23,24-bis(4-tert-butylphenyl)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 23,24-bis(4-tert-butylphenyl)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene]
• PubChem CID: 177289424
• Molecular Formula: C₇₇H₇₉BN₂
• Molecular Weight: 1043.30 g/mol
• Exact Mass: 1042.63
• IUPAC Name: 23,24-bis(4-tert-butylphenyl)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene]
• SMILES: CCC(C)(C)c1cc2c3c(c1)c1cc(C(C)(C)CC)cc4c1n3-c1c(ccc3c1B2c1c2c(cc5c(-c6ccc(C(C)(C)C)cc6)c(-c6ccc(C(C)(C)C)cc6)n-3c15)C(C)(C)CCC2(C)C)C41c2ccccc2-c2ccccc21
• InChI: InChI=1S/C77H79BN2/c1-17-73(9,10)48-39-52-53-40-49(74(11,12)18-2)42-60-68(53)80-67(52)59(41-48)77(55-25-21-19-23-50(55)51-24-20-22-26-56(51)77)57-35-36-61-64(70(57)80)78(60)65-63-58(75(13,14)37-38-76(63,15)16)43-54-62(44-27-31-46(32-28-44)71(3,4)5)66(79(61)69(54)65)45-29-33-47(34-30-45)72(6,7)8/h19-36,39-43H,17-18,37-38H2,1-16H3
• InChIKey: FLRQGDHPEHOGNZ-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.30
LogP ≤ 5	18.20
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)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene]?

The IUPAC name of 23,24-bis(4-tert-butylphenyl)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene] (CID 177289424) is 23,24-bis(4-tert-butylphenyl)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene].

What is the SMILES notation for 23,24-bis(4-tert-butylphenyl)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene]?

The canonical SMILES for 23,24-bis(4-tert-butylphenyl)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene] is CCC(C)(C)c1cc2c3c(c1)c1cc(C(C)(C)CC)cc4c1n3-c1c(ccc3c1B2c1c2c(cc5c(-c6ccc(C(C)(C)C)cc6)c(-c6ccc(C(C)(C)C)cc6)n-3c15)C(C)(C)CCC2(C)C)C41c2ccccc2-c2ccccc21.

What is the InChIKey of 23,24-bis(4-tert-butylphenyl)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene]?

The InChIKey is FLRQGDHPEHOGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H79BN2/c1-17-73(9,10)48-39-52-53-40-49(74(11,12)18-2)42-60-68(53)80-67(52)59(41-48)77(55-25-21-19-23-50(55)51-24-20-22-26-56(51)77)57-35-36-61-64(70(57)80)78(60)65-63-58(75(13,14)37-38-76(63,15)16)43-54-62(44-27-31-46(32-28-44)71(3,4)5)66(79(61)69(54)65)45-29-33-47(34-30-45)72(6,7)8/h19-36,39-43H,17-18,37-38H2,1-16H3.

What are the key properties of 23,24-bis(4-tert-butylphenyl)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene]?

23,24-bis(4-tert-butylphenyl)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene] has a molecular weight of 1043.30 g/mol, XLogP of 18.20, 6 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)-28,28,31,31-tetramethyl-9,14-bis(2-methylbutan-2-yl)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(32)-tridecaene-17,9'-fluorene] is sourced from PubChem (CID 177289424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177289424 — identifiers, structure, computed properties (public domain)

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