2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile

C52H31BN4O2 — CID 153312270

About 2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile

2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile (PubChem CID 153312270) has the molecular formula C52H31BN4O2 and a molecular weight of 754.66 g/mol. Its IUPAC name is 2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile
• PubChem CID: 153312270
• Molecular Formula: C52H31BN4O2
• Molecular Weight: 754.66 g/mol
• Exact Mass: 754.25
• IUPAC Name: 2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1ccccc1N(c1ccccc1)c1cc2c(c3ccccc13)B1c3c(cccc3O2)Oc2cc(N(c3ccccc3)c3ccccc3C#N)c3ccccc3c21
• InChI: InChI=1S/C52H31BN4O2/c1-55-41-26-13-15-28-43(41)57(36-20-6-3-7-21-36)45-32-49-51(40-25-12-10-23-38(40)45)53-50-39-24-11-9-22-37(39)44(31-48(50)58-46-29-16-30-47(59-49)52(46)53)56(35-18-4-2-5-19-35)42-27-14-8-17-34(42)33-54/h2-32H
• InChIKey: FPRABRXIJRMYGP-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.66
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile?

The IUPAC name of 2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile (CID 153312270) is 2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile.

What is the SMILES notation for 2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile?

The canonical SMILES for 2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile is [C-]#[N+]c1ccccc1N(c1ccccc1)c1cc2c(c3ccccc13)B1c3c(cccc3O2)Oc2cc(N(c3ccccc3)c3ccccc3C#N)c3ccccc3c21.

What is the InChIKey of 2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile?

The InChIKey is FPRABRXIJRMYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31BN4O2/c1-55-41-26-13-15-28-43(41)57(36-20-6-3-7-21-36)45-32-49-51(40-25-12-10-23-38(40)45)53-50-39-24-11-9-22-37(39)44(31-48(50)58-46-29-16-30-47(59-49)52(46)53)56(35-18-4-2-5-19-35)42-27-14-8-17-34(42)33-54/h2-32H.

What are the key properties of 2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile?

2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile has a molecular weight of 754.66 g/mol, XLogP of 12.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile is sourced from PubChem (CID 153312270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).