4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile

C47H26N4 — CID 58038280

About 4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile

4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile (PubChem CID 58038280) has the molecular formula C47H26N4 and a molecular weight of 646.75 g/mol. Its IUPAC name is 4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile
• PubChem CID: 58038280
• Molecular Formula: C47H26N4
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.22
• IUPAC Name: 4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc2c3cc(-c4ccc(-c5c6ccccc6c(-c6ccc(C#N)cc6)c6ccccc56)cc4)ccc3c3nc4ccccc4n3c2c1
• InChI: InChI=1S/C47H26N4/c1-49-34-23-25-35-41-26-33(22-24-40(41)47-50-42-12-6-7-13-43(42)51(47)44(35)27-34)30-18-20-32(21-19-30)46-38-10-4-2-8-36(38)45(37-9-3-5-11-39(37)46)31-16-14-29(28-48)15-17-31/h2-27H
• InChIKey: HQZZLUUBLBQDBB-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 45.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile?

The IUPAC name of 4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile (CID 58038280) is 4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile.

What is the SMILES notation for 4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile?

The canonical SMILES for 4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile is [C-]#[N+]c1ccc2c3cc(-c4ccc(-c5c6ccccc6c(-c6ccc(C#N)cc6)c6ccccc56)cc4)ccc3c3nc4ccccc4n3c2c1.

What is the InChIKey of 4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile?

The InChIKey is HQZZLUUBLBQDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26N4/c1-49-34-23-25-35-41-26-33(22-24-40(41)47-50-42-12-6-7-13-43(42)51(47)44(35)27-34)30-18-20-32(21-19-30)46-38-10-4-2-8-36(38)45(37-9-3-5-11-39(37)46)31-16-14-29(28-48)15-17-31/h2-27H.

What are the key properties of 4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile?

4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile has a molecular weight of 646.75 g/mol, XLogP of 12.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile is sourced from PubChem (CID 58038280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).