6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene

C42H26N4 — CID 118331121

About 6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene

6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene (PubChem CID 118331121) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene
• PubChem CID: 118331121
• Molecular Formula: C42H26N4
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.22
• IUPAC Name: 6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene
• SMILES: c1ccc(-c2cc(-n3c4ccccc4c4c5cc6c7ccccc7c7ccccc7n6c5ccc43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C42H26N4/c1-3-13-27(14-4-1)34-26-40(44-42(43-34)28-15-5-2-6-16-28)46-36-22-12-10-20-32(36)41-33-25-39-31-19-8-7-17-29(31)30-18-9-11-21-35(30)45(39)37(33)23-24-38(41)46/h1-26H
• InChIKey: GRCLDHNKFPYWSX-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene?

The IUPAC name of 6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene (CID 118331121) is 6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene is c1ccc(-c2cc(-n3c4ccccc4c4c5cc6c7ccccc7c7ccccc7n6c5ccc43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene?

The InChIKey is GRCLDHNKFPYWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c1-3-13-27(14-4-1)34-26-40(44-42(43-34)28-15-5-2-6-16-28)46-36-22-12-10-20-32(36)41-33-25-39-31-19-8-7-17-29(31)30-18-9-11-21-35(30)45(39)37(33)23-24-38(41)46/h1-26H.

What are the key properties of 6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene?

6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene has a molecular weight of 586.70 g/mol, XLogP of 10.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-diphenylpyrimidin-4-yl)-1,6-diazaheptacyclo[14.12.0.02,14.05,13.07,12.017,22.023,28]octacosa-2(14),3,5(13),7,9,11,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118331121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).