23,24-bis(4-tert-butylphenyl)-9,14-dicyclopentyl-28,28,31,31-tetramethylspiro[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]

C77H75BN2 — CID 177289794

About 23,24-bis(4-tert-butylphenyl)-9,14-dicyclopentyl-28,28,31,31-tetramethylspiro[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)-9,14-dicyclopentyl-28,28,31,31-tetramethylspiro[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 177289794) has the molecular formula C77H75BN2 and a molecular weight of 1039.27 g/mol. Its IUPAC name is 23,24-bis(4-tert-butylphenyl)-9,14-dicyclopentyl-28,28,31,31-tetramethylspiro[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)-9,14-dicyclopentyl-28,28,31,31-tetramethylspiro[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: 177289794
• Molecular Formula: C77H75BN2
• Molecular Weight: 1039.27 g/mol
• Exact Mass: 1038.60
• IUPAC Name: 23,24-bis(4-tert-butylphenyl)-9,14-dicyclopentyl-28,28,31,31-tetramethylspiro[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: CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)n3c4c(c5c(cc24)C(C)(C)CCC5(C)C)B2c4c-3ccc3c4-n4c5c2cc(C2CCCC2)cc5c2cc(C5CCCC5)cc(c24)C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C77H75BN2/c1-73(2,3)50-31-27-46(28-32-50)64-56-43-60-65(76(9,10)38-37-75(60,7)8)67-71(56)79(68(64)47-29-33-51(34-30-47)74(4,5)6)63-36-35-59-72-66(63)78(67)62-42-49(45-21-13-14-22-45)40-55-54-39-48(44-19-11-12-20-44)41-61(69(54)80(72)70(55)62)77(59)57-25-17-15-23-52(57)53-24-16-18-26-58(53)77/h15-18,23-36,39-45H,11-14,19-22,37-38H2,1-10H3
• InChIKey: GAKRNOQUCALJNU-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.27
LogP ≤ 5	18.14
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-dicyclopentyl-28,28,31,31-tetramethylspiro[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)-9,14-dicyclopentyl-28,28,31,31-tetramethylspiro[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 177289794) is 23,24-bis(4-tert-butylphenyl)-9,14-dicyclopentyl-28,28,31,31-tetramethylspiro[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)-9,14-dicyclopentyl-28,28,31,31-tetramethylspiro[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)-9,14-dicyclopentyl-28,28,31,31-tetramethylspiro[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 CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)n3c4c(c5c(cc24)C(C)(C)CCC5(C)C)B2c4c-3ccc3c4-n4c5c2cc(C2CCCC2)cc5c2cc(C5CCCC5)cc(c24)C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 23,24-bis(4-tert-butylphenyl)-9,14-dicyclopentyl-28,28,31,31-tetramethylspiro[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 GAKRNOQUCALJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H75BN2/c1-73(2,3)50-31-27-46(28-32-50)64-56-43-60-65(76(9,10)38-37-75(60,7)8)67-71(56)79(68(64)47-29-33-51(34-30-47)74(4,5)6)63-36-35-59-72-66(63)78(67)62-42-49(45-21-13-14-22-45)40-55-54-39-48(44-19-11-12-20-44)41-61(69(54)80(72)70(55)62)77(59)57-25-17-15-23-52(57)53-24-16-18-26-58(53)77/h15-18,23-36,39-45H,11-14,19-22,37-38H2,1-10H3.

What are the key properties of 23,24-bis(4-tert-butylphenyl)-9,14-dicyclopentyl-28,28,31,31-tetramethylspiro[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)-9,14-dicyclopentyl-28,28,31,31-tetramethylspiro[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 1039.27 g/mol, XLogP of 18.14, 4 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-dicyclopentyl-28,28,31,31-tetramethylspiro[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 177289794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).