4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene

C37H23N3 — CID 118330984

About 4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene

4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene (PubChem CID 118330984) has the molecular formula C37H23N3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene
• PubChem CID: 118330984
• Molecular Formula: C37H23N3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: 4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene
• SMILES: c1cncc(-c2cccc(-n3c4ccccc4c4ccc5cc6c7ccccc7c7ccccc7n6c5c43)c2)c1
• InChI: InChI=1S/C37H23N3/c1-2-14-30-28(12-1)29-13-3-6-17-34(29)40-35(30)22-25-18-19-32-31-15-4-5-16-33(31)39(37(32)36(25)40)27-11-7-9-24(21-27)26-10-8-20-38-23-26/h1-23H
• InChIKey: NHENWLZEGBZWHB-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 22.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	9.56
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 4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene?

The IUPAC name of 4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene (CID 118330984) is 4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene is c1cncc(-c2cccc(-n3c4ccccc4c4ccc5cc6c7ccccc7c7ccccc7n6c5c43)c2)c1.

What is the InChIKey of 4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene?

The InChIKey is NHENWLZEGBZWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3/c1-2-14-30-28(12-1)29-13-3-6-17-34(29)40-35(30)22-25-18-19-32-31-15-4-5-16-33(31)39(37(32)36(25)40)27-11-7-9-24(21-27)26-10-8-20-38-23-26/h1-23H.

What are the key properties of 4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene?

4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene has a molecular weight of 509.61 g/mol, XLogP of 9.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-pyridin-3-ylphenyl)-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118330984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).