27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene]

C71H67BN2 — CID 177289456

About 27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene]

27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene] (PubChem CID 177289456) has the molecular formula C71H67BN2 and a molecular weight of 959.14 g/mol. Its IUPAC name is 27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene]
• PubChem CID: 177289456
• Molecular Formula: C71H67BN2
• Molecular Weight: 959.14 g/mol
• Exact Mass: 958.54
• IUPAC Name: 27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene]
• SMILES: CCC(C)(CC)c1cc2c3c(c1)c1cc(C(C)(CC)CC)cc4c1n3-c1c(ccc3c1B2c1cc2c(c5c(-c6ccccc6)c(-c6ccccc6)n-3c15)C(C)(C)CCC2(C)C)C41c2ccccc2-c2ccccc21
• InChI: InChI=1S/C71H67BN2/c1-11-69(9,12-2)44-37-48-49-38-45(70(10,13-3)14-4)40-55-64(49)74-63(48)54(39-44)71(50-31-23-21-29-46(50)47-30-22-24-32-51(47)71)52-33-34-57-61(65(52)74)72(55)56-41-53-60(68(7,8)36-35-67(53,5)6)59-58(42-25-17-15-18-26-42)62(73(57)66(56)59)43-27-19-16-20-28-43/h15-34,37-41H,11-14,35-36H2,1-10H3
• InChIKey: DFTSCJCEWWUGLK-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.14
LogP ≤ 5	16.39
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 27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene]?

The IUPAC name of 27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene] (CID 177289456) is 27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene].

What is the SMILES notation for 27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene]?

The canonical SMILES for 27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene] is CCC(C)(CC)c1cc2c3c(c1)c1cc(C(C)(CC)CC)cc4c1n3-c1c(ccc3c1B2c1cc2c(c5c(-c6ccccc6)c(-c6ccccc6)n-3c15)C(C)(C)CCC2(C)C)C41c2ccccc2-c2ccccc21.

What is the InChIKey of 27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene]?

The InChIKey is DFTSCJCEWWUGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H67BN2/c1-11-69(9,12-2)44-37-48-49-38-45(70(10,13-3)14-4)40-55-64(49)74-63(48)54(39-44)71(50-31-23-21-29-46(50)47-30-22-24-32-51(47)71)52-33-34-57-61(65(52)74)72(55)56-41-53-60(68(7,8)36-35-67(53,5)6)59-58(42-25-17-15-18-26-42)62(73(57)66(56)59)43-27-19-16-20-28-43/h15-34,37-41H,11-14,35-36H2,1-10H3.

What are the key properties of 27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene]?

27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene] has a molecular weight of 959.14 g/mol, XLogP of 16.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 27,27,30,30-tetramethyl-9,14-bis(3-methylpentan-3-yl)-23,24-diphenylspiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26(31)-tridecaene-17,9'-fluorene] is sourced from PubChem (CID 177289456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).