4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile

C45H37BN2O — CID 155637393

About 4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile

4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile (PubChem CID 155637393) has the molecular formula C45H37BN2O and a molecular weight of 632.62 g/mol. Its IUPAC name is 4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile
• PubChem CID: 155637393
• Molecular Formula: C45H37BN2O
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.30
• IUPAC Name: 4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(-c2ccc(C#N)cc2)cc2c1B3c1ccc(-c3ccccc3)cc1O2
• InChI: InChI=1S/C45H37BN2O/c1-44(2,3)32-17-19-38-34(23-32)35-24-33(45(4,5)6)25-37-43(35)48(38)39-20-31(29-14-12-27(26-47)13-15-29)22-41-42(39)46(37)36-18-16-30(21-40(36)49-41)28-10-8-7-9-11-28/h7-25H,1-6H3
• InChIKey: LWAPQAPXZBQERI-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 37.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile?

The IUPAC name of 4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile (CID 155637393) is 4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile.

What is the SMILES notation for 4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile?

The canonical SMILES for 4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(-c2ccc(C#N)cc2)cc2c1B3c1ccc(-c3ccccc3)cc1O2.

What is the InChIKey of 4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile?

The InChIKey is LWAPQAPXZBQERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37BN2O/c1-44(2,3)32-17-19-38-34(23-32)35-24-33(45(4,5)6)25-37-43(35)48(38)39-20-31(29-14-12-27(26-47)13-15-29)22-41-42(39)46(37)36-18-16-30(21-40(36)49-41)28-10-8-7-9-11-28/h7-25H,1-6H3.

What are the key properties of 4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile?

4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile has a molecular weight of 632.62 g/mol, XLogP of 9.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile is sourced from PubChem (CID 155637393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).