6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile

C40H23N3 — CID 154940508

About 6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile

6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile (PubChem CID 154940508) has the molecular formula C40H23N3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile
• PubChem CID: 154940508
• Molecular Formula: C40H23N3
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.19
• IUPAC Name: 6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile
• SMILES: N#Cc1ccc2cc(-c3ccc4cc(-c5ccc6c7ccccc7n7c8ccccc8nc7c6c5)ccc4c3)ccc2c1
• InChI: InChI=1S/C40H23N3/c41-24-25-9-10-27-20-28(12-11-26(27)19-25)29-13-14-31-22-32(16-15-30(31)21-29)33-17-18-34-35-5-1-3-7-38(35)43-39-8-4-2-6-37(39)42-40(43)36(34)23-33/h1-23H
• InChIKey: DRZHUVAAVRRVBQ-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 41.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile?

The IUPAC name of 6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile (CID 154940508) is 6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile.

What is the SMILES notation for 6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile?

The canonical SMILES for 6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile is N#Cc1ccc2cc(-c3ccc4cc(-c5ccc6c7ccccc7n7c8ccccc8nc7c6c5)ccc4c3)ccc2c1.

What is the InChIKey of 6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile?

The InChIKey is DRZHUVAAVRRVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3/c41-24-25-9-10-27-20-28(12-11-26(27)19-25)29-13-14-31-22-32(16-15-30(31)21-29)33-17-18-34-35-5-1-3-7-38(35)43-39-8-4-2-6-37(39)42-40(43)36(34)23-33/h1-23H.

What are the key properties of 6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile?

6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile has a molecular weight of 545.65 g/mol, XLogP of 10.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 154940508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).