12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

C37H23N3 — CID 118330787

About 12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (PubChem CID 118330787) has the molecular formula C37H23N3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
• PubChem CID: 118330787
• Molecular Formula: C37H23N3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: 12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
• SMILES: c1cc(-c2ccncc2)cc(-n2c3ccccc3c3ccc4c(cc5c6ccccc6c6ccccc6n54)c32)c1
• InChI: InChI=1S/C37H23N3/c1-2-12-29-27(10-1)28-11-3-6-15-34(28)40-35-17-16-31-30-13-4-5-14-33(30)39(37(31)32(35)23-36(29)40)26-9-7-8-25(22-26)24-18-20-38-21-19-24/h1-23H
• InChIKey: GCQMBYBAPUCXLN-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 12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The IUPAC name of 12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (CID 118330787) is 12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is c1cc(-c2ccncc2)cc(-n2c3ccccc3c3ccc4c(cc5c6ccccc6c6ccccc6n54)c32)c1.

What is the InChIKey of 12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

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

What are the key properties of 12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-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 12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118330787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).