3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile

C70H63BN4 — CID 170670238

About 3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile

3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile (PubChem CID 170670238) has the molecular formula C70H63BN4 and a molecular weight of 971.11 g/mol. Its IUPAC name is 3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile
• PubChem CID: 170670238
• Molecular Formula: C70H63BN4
• Molecular Weight: 971.11 g/mol
• Exact Mass: 970.51
• IUPAC Name: 3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2cc3c4c(c2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc5cc6ccccc6cc5cc2B4c2cc4cc5ccccc5cc4cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C70H63BN4/c1-67(2,3)53-35-54(68(4,5)6)38-58(37-53)74-62-31-50-26-45-20-16-14-18-43(45)24-48(50)29-60(62)71-61-30-49-25-44-19-15-17-21-46(44)27-51(49)32-63(61)75(59-39-55(69(7,8)9)36-56(40-59)70(10,11)12)65-34-52(33-64(74)66(65)71)47-22-42(41-72)23-57(28-47)73-13/h14-40H,1-12H3
• InChIKey: PFUDKIUVPCOJKU-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.11
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile?

The IUPAC name of 3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile (CID 170670238) is 3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile.

What is the SMILES notation for 3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile?

The canonical SMILES for 3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2cc3c4c(c2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc5cc6ccccc6cc5cc2B4c2cc4cc5ccccc5cc4cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.

What is the InChIKey of 3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile?

The InChIKey is PFUDKIUVPCOJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H63BN4/c1-67(2,3)53-35-54(68(4,5)6)38-58(37-53)74-62-31-50-26-45-20-16-14-18-43(45)24-48(50)29-60(62)71-61-30-49-25-44-19-15-17-21-46(44)27-51(49)32-63(61)75(59-39-55(69(7,8)9)36-56(40-59)70(10,11)12)65-34-52(33-64(74)66(65)71)47-22-42(41-72)23-57(28-47)73-13/h14-40H,1-12H3.

What are the key properties of 3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile?

3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile has a molecular weight of 971.11 g/mol, XLogP of 17.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 170670238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).