27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene

C42H33BN2 — CID 174126993

About 27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene

27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene (PubChem CID 174126993) has the molecular formula C42H33BN2 and a molecular weight of 576.55 g/mol. Its IUPAC name is 27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene.

Molecular Properties

• Compound Name: 27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene
• PubChem CID: 174126993
• Molecular Formula: C42H33BN2
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.27
• IUPAC Name: 27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2cccc4c5cccc6c7c8ccccc8c-3c1c7n(c24)c56
• InChI: InChI=1S/C42H33BN2/c1-41(2,3)22-17-18-33-29(19-22)30-20-23(42(4,5)6)21-31-34-24-11-7-8-12-25(24)35-28-15-9-13-26-27-14-10-16-32-39(27)44(37(26)28)40(35)36(34)43(32)45(33)38(30)31/h7-21H,1-6H3
• InChIKey: BALYBGHSNZJRTC-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 9.34 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	9.64
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 27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene?

The IUPAC name of 27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene (CID 174126993) is 27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene.

What is the SMILES notation for 27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene?

The canonical SMILES for 27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2cccc4c5cccc6c7c8ccccc8c-3c1c7n(c24)c56.

What is the InChIKey of 27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene?

The InChIKey is BALYBGHSNZJRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33BN2/c1-41(2,3)22-17-18-33-29(19-22)30-20-23(42(4,5)6)21-31-34-24-11-7-8-12-25(24)35-28-15-9-13-26-27-14-10-16-32-39(27)44(37(26)28)40(35)36(34)43(32)45(33)38(30)31/h7-21H,1-6H3.

What are the key properties of 27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene?

27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene has a molecular weight of 576.55 g/mol, XLogP of 9.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene is sourced from PubChem (CID 174126993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).