4-isocyano-2,5-bis(9-thia-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

C44H22N4S2 — CID 153461967

About 4-isocyano-2,5-bis(9-thia-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

4-isocyano-2,5-bis(9-thia-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 153461967) has the molecular formula C44H22N4S2 and a molecular weight of 670.82 g/mol. Its IUPAC name is 4-isocyano-2,5-bis(9-thia-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: 4-isocyano-2,5-bis(9-thia-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: 153461967
• Molecular Formula: C44H22N4S2
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.13
• IUPAC Name: 4-isocyano-2,5-bis(9-thia-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+]c1cc(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(C#N)cc1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
• InChI: InChI=1S/C44H22N4S2/c1-46-30-23-35(47-31-14-6-2-10-26(31)41-33(47)18-20-39-43(41)28-12-4-8-16-37(28)49-39)25(24-45)22-36(30)48-32-15-7-3-11-27(32)42-34(48)19-21-40-44(42)29-13-5-9-17-38(29)50-40/h2-23H
• InChIKey: WQFVUGXLZGFMAE-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,5-bis(9-thia-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 4-isocyano-2,5-bis(9-thia-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 153461967) is 4-isocyano-2,5-bis(9-thia-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 4-isocyano-2,5-bis(9-thia-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 4-isocyano-2,5-bis(9-thia-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+]c1cc(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c(C#N)cc1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13.

What is the InChIKey of 4-isocyano-2,5-bis(9-thia-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 WQFVUGXLZGFMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4S2/c1-46-30-23-35(47-31-14-6-2-10-26(31)41-33(47)18-20-39-43(41)28-12-4-8-16-37(28)49-39)25(24-45)22-36(30)48-32-15-7-3-11-27(32)42-34(48)19-21-40-44(42)29-13-5-9-17-38(29)50-40/h2-23H.

What are the key properties of 4-isocyano-2,5-bis(9-thia-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?

4-isocyano-2,5-bis(9-thia-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 670.82 g/mol, XLogP of 13.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-2,5-bis(9-thia-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 153461967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).