3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile

C37H20BF2N3 — CID 164971848

About 3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile

3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile (PubChem CID 164971848) has the molecular formula C37H20BF2N3 and a molecular weight of 555.40 g/mol. Its IUPAC name is 3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile.

Molecular Properties

• Compound Name: 3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile
• PubChem CID: 164971848
• Molecular Formula: C37H20BF2N3
• Molecular Weight: 555.40 g/mol
• Exact Mass: 555.17
• IUPAC Name: 3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile
• SMILES: N#Cc1cc(F)cc(F)c1-c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C37H20BF2N3/c39-24-17-23(21-41)35(30(40)20-24)22-18-33-36-34(19-22)43-31-15-6-4-11-26(31)27-12-8-14-29(37(27)43)38(36)28-13-5-7-16-32(28)42(33)25-9-2-1-3-10-25/h1-20H
• InChIKey: XGEKRTSLHSGTAJ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 31.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.40
LogP ≤ 5	7.21
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 3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile?

The IUPAC name of 3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile (CID 164971848) is 3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile.

What is the SMILES notation for 3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile?

The canonical SMILES for 3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile is N#Cc1cc(F)cc(F)c1-c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile?

The InChIKey is XGEKRTSLHSGTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20BF2N3/c39-24-17-23(21-41)35(30(40)20-24)22-18-33-36-34(19-22)43-31-15-6-4-11-26(31)27-12-8-14-29(37(27)43)38(36)28-13-5-7-16-32(28)42(33)25-9-2-1-3-10-25/h1-20H.

What are the key properties of 3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile?

3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile has a molecular weight of 555.40 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile is sourced from PubChem (CID 164971848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).