9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene

C57H36N4 — CID 144696806

About 9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene

9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene (PubChem CID 144696806) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
• PubChem CID: 144696806
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
• SMILES: C1=CCC=C(c2nc(-c3ccc(-n4c5ccccc5c5c6c(c7ccccc7c7c6c6ccccc6n7-c6ccccc6)c6ccccc6c54)cc3)c3ccccc3n2)C=C1
• InChI: InChI=1S/C57H36N4/c1-2-5-19-37(18-4-1)57-58-47-29-15-12-26-44(47)54(59-57)36-32-34-39(35-33-36)61-49-31-17-14-28-46(49)52-53-50(41-23-9-11-25-43(41)56(52)61)40-22-8-10-24-42(40)55-51(53)45-27-13-16-30-48(45)60(55)38-20-6-3-7-21-38/h1-4,6-35H,5H2
• InChIKey: RPMNBSDTTCUIHE-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	14.85
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 9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?

The IUPAC name of 9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene (CID 144696806) is 9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene.

What is the SMILES notation for 9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?

The canonical SMILES for 9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene is C1=CCC=C(c2nc(-c3ccc(-n4c5ccccc5c5c6c(c7ccccc7c7c6c6ccccc6n7-c6ccccc6)c6ccccc6c54)cc3)c3ccccc3n2)C=C1.

What is the InChIKey of 9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?

The InChIKey is RPMNBSDTTCUIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-2-5-19-37(18-4-1)57-58-47-29-15-12-26-44(47)54(59-57)36-32-34-39(35-33-36)61-49-31-17-14-28-46(49)52-53-50(41-23-9-11-25-43(41)56(52)61)40-22-8-10-24-42(40)55-51(53)45-27-13-16-30-48(45)60(55)38-20-6-3-7-21-38/h1-4,6-35H,5H2.

What are the key properties of 9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?

9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene has a molecular weight of 776.94 g/mol, XLogP of 14.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2-cyclohepta-1,4,6-trien-1-ylquinazolin-4-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene is sourced from PubChem (CID 144696806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).