5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile

C74H37N5O4 — CID 166057185

About 5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile

5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile (PubChem CID 166057185) has the molecular formula C74H37N5O4 and a molecular weight of 1060.14 g/mol. Its IUPAC name is 5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
• PubChem CID: 166057185
• Molecular Formula: C74H37N5O4
• Molecular Weight: 1060.14 g/mol
• Exact Mass: 1059.28
• IUPAC Name: 5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2cccc3c2oc2ccccc23)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13
• InChI: InChI=1S/C74H37N5O4/c1-76-70-49(39-75)71(77-50-26-9-2-18-42(50)63-53(77)33-36-60-66(63)45-21-6-13-30-57(45)80-60)69(48-25-16-24-41-40-17-5-12-29-56(40)83-74(41)48)72(78-51-27-10-3-19-43(51)64-54(78)34-37-61-67(64)46-22-7-14-31-58(46)81-61)73(70)79-52-28-11-4-20-44(52)65-55(79)35-38-62-68(65)47-23-8-15-32-59(47)82-62/h2-38H
• InChIKey: OUPJTJAHZNXABF-UHFFFAOYSA-N
• XLogP: 20.66
• TPSA: 95.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.14
LogP ≤ 5	20.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile?

The IUPAC name of 5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile (CID 166057185) is 5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile.

What is the SMILES notation for 5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile?

The canonical SMILES for 5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2cccc3c2oc2ccccc23)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13.

What is the InChIKey of 5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile?

The InChIKey is OUPJTJAHZNXABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H37N5O4/c1-76-70-49(39-75)71(77-50-26-9-2-18-42(50)63-53(77)33-36-60-66(63)45-21-6-13-30-57(45)80-60)69(48-25-16-24-41-40-17-5-12-29-56(40)83-74(41)48)72(78-51-27-10-3-19-43(51)64-54(78)34-37-61-67(64)46-22-7-14-31-58(46)81-61)73(70)79-52-28-11-4-20-44(52)65-55(79)35-38-62-68(65)47-23-8-15-32-59(47)82-62/h2-38H.

What are the key properties of 5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile?

5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile has a molecular weight of 1060.14 g/mol, XLogP of 20.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile is sourced from PubChem (CID 166057185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).