5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile

C54H31N3 — CID 88553256

About 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile

5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile (PubChem CID 88553256) has the molecular formula C54H31N3 and a molecular weight of 721.86 g/mol. Its IUPAC name is 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile.

Molecular Properties

• Compound Name: 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile
• PubChem CID: 88553256
• Molecular Formula: C54H31N3
• Molecular Weight: 721.86 g/mol
• Exact Mass: 721.25
• IUPAC Name: 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile
• SMILES: N#Cc1ccc2c3cc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)ccc3c3nc4ccccc4n3c2c1
• InChI: InChI=1S/C54H31N3/c55-32-33-17-24-42-47-30-38(23-26-46(47)54-56-49-15-7-8-16-50(49)57(54)51(42)27-33)39-22-25-45-48(31-39)53(41-21-19-35-10-2-4-12-37(35)29-41)44-14-6-5-13-43(44)52(45)40-20-18-34-9-1-3-11-36(34)28-40/h1-31H
• InChIKey: GCSOTTWCJYJBFZ-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 41.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.86
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile?

The IUPAC name of 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile (CID 88553256) is 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile.

What is the SMILES notation for 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile?

The canonical SMILES for 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile is N#Cc1ccc2c3cc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)ccc3c3nc4ccccc4n3c2c1.

What is the InChIKey of 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile?

The InChIKey is GCSOTTWCJYJBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3/c55-32-33-17-24-42-47-30-38(23-26-46(47)54-56-49-15-7-8-16-50(49)57(54)51(42)27-33)39-22-25-45-48(31-39)53(41-21-19-35-10-2-4-12-37(35)29-41)44-14-6-5-13-43(44)52(45)40-20-18-34-9-1-3-11-36(34)28-40/h1-31H.

What are the key properties of 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile?

5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile has a molecular weight of 721.86 g/mol, XLogP of 14.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-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-decaene-11-carbonitrile is sourced from PubChem (CID 88553256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).