6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene

C51H31N5 — CID 164589093

About 6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene

6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene (PubChem CID 164589093) has the molecular formula C51H31N5 and a molecular weight of 713.84 g/mol. Its IUPAC name is 6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene.

Molecular Properties

• Compound Name: 6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene
• PubChem CID: 164589093
• Molecular Formula: C51H31N5
• Molecular Weight: 713.84 g/mol
• Exact Mass: 713.26
• IUPAC Name: 6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6c6cc7c(cc6c5ccc43)nc(-c3ccccc3)n7-c3ccccc3)nc3ccccc23)cc1
• InChI: InChI=1S/C51H31N5/c1-4-16-32(17-5-1)49-38-24-12-14-26-42(38)53-51(54-49)56-44-27-15-13-25-39(44)48-45(56)29-28-37-40-30-43-46(31-41(40)35-22-10-11-23-36(35)47(37)48)55(34-20-8-3-9-21-34)50(52-43)33-18-6-2-7-19-33/h1-31H
• InChIKey: LWCWAGIDIPTKKT-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.84
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene?

The IUPAC name of 6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene (CID 164589093) is 6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene.

What is the SMILES notation for 6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene?

The canonical SMILES for 6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene is c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6c6cc7c(cc6c5ccc43)nc(-c3ccccc3)n7-c3ccccc3)nc3ccccc23)cc1.

What is the InChIKey of 6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene?

The InChIKey is LWCWAGIDIPTKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5/c1-4-16-32(17-5-1)49-38-24-12-14-26-42(38)53-51(54-49)56-44-27-15-13-25-39(44)48-45(56)29-28-37-40-30-43-46(31-41(40)35-22-10-11-23-36(35)47(37)48)55(34-20-8-3-9-21-34)50(52-43)33-18-6-2-7-19-33/h1-31H.

What are the key properties of 6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene?

6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene has a molecular weight of 713.84 g/mol, XLogP of 12.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-diphenyl-25-(4-phenylquinazolin-2-yl)-5,7,25-triazaheptacyclo[15.11.0.02,10.04,8.011,16.018,26.019,24]octacosa-1(17),2,4(8),5,9,11,13,15,18(26),19,21,23,27-tridecaene is sourced from PubChem (CID 164589093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).