9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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]

C65H51BN2 — CID 177289585

About 9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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]

9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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 177289585) has the molecular formula C65H51BN2 and a molecular weight of 870.95 g/mol. Its IUPAC name is 9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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: 9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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: 177289585
• Molecular Formula: C65H51BN2
• Molecular Weight: 870.95 g/mol
• Exact Mass: 870.41
• IUPAC Name: 9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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(C)c1cc2c3c(c1)c1cc(C(C)C(C)C)cc4c1n3-c1c(ccc3c1B2c1c2ccccc2cc2c(-c5ccccc5)c(-c5ccccc5)n-3c12)C41c2ccccc2-c2ccccc21
• InChI: InChI=1S/C65H51BN2/c1-36(2)38(5)43-32-48-49-33-44(39(6)37(3)4)35-55-62(49)68-61(48)54(34-43)65(51-27-17-15-25-46(51)47-26-16-18-28-52(47)65)53-29-30-56-59(64(53)68)66(55)58-45-24-14-13-23-42(45)31-50-57(40-19-9-7-10-20-40)60(67(56)63(50)58)41-21-11-8-12-22-41/h7-39H,1-6H3
• InChIKey: VBBFQRDYFFROPQ-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.95
LogP ≤ 5	14.55
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 9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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 9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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 177289585) is 9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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 9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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 9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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(C)c1cc2c3c(c1)c1cc(C(C)C(C)C)cc4c1n3-c1c(ccc3c1B2c1c2ccccc2cc2c(-c5ccccc5)c(-c5ccccc5)n-3c12)C41c2ccccc2-c2ccccc21.

What is the InChIKey of 9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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 VBBFQRDYFFROPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H51BN2/c1-36(2)38(5)43-32-48-49-33-44(39(6)37(3)4)35-55-62(49)68-61(48)54(34-43)65(51-27-17-15-25-46(51)47-26-16-18-28-52(47)65)53-29-30-56-59(64(53)68)66(55)58-45-24-14-13-23-42(45)31-50-57(40-19-9-7-10-20-40)60(67(56)63(50)58)41-21-11-8-12-22-41/h7-39H,1-6H3.

What are the key properties of 9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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]?

9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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 870.95 g/mol, XLogP of 14.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14-bis(3-methylbutan-2-yl)-23,24-diphenylspiro[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 177289585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).