24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene

C54H42N4 — CID 177086971

About 24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene

24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene (PubChem CID 177086971) has the molecular formula C54H42N4 and a molecular weight of 746.96 g/mol. Its IUPAC name is 24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene.

Molecular Properties

• Compound Name: 24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene
• PubChem CID: 177086971
• Molecular Formula: C54H42N4
• Molecular Weight: 746.96 g/mol
• Exact Mass: 746.34
• IUPAC Name: 24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c4c5ccccc5c5ccccc5c4n(-c4nc(-c5ccccc5)c5ccccc5n4)c2cc1n3-c1ccccc1
• InChI: InChI=1S/C54H42N4/c1-53(2)27-28-54(3,4)44-31-46-41(30-43(44)53)40-29-42-48(32-47(40)57(46)34-19-9-6-10-20-34)58(51-38-24-14-12-22-36(38)35-21-11-13-23-37(35)49(42)51)52-55-45-26-16-15-25-39(45)50(56-52)33-17-7-5-8-18-33/h5-26,29-32H,27-28H2,1-4H3
• InChIKey: RYHPQHQUQLJHJF-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.96
LogP ≤ 5	14.15
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 24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene?

The IUPAC name of 24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene (CID 177086971) is 24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene.

What is the SMILES notation for 24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene?

The canonical SMILES for 24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c4c5ccccc5c5ccccc5c4n(-c4nc(-c5ccccc5)c5ccccc5n4)c2cc1n3-c1ccccc1.

What is the InChIKey of 24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene?

The InChIKey is RYHPQHQUQLJHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4/c1-53(2)27-28-54(3,4)44-31-46-41(30-43(44)53)40-29-42-48(32-47(40)57(46)34-19-9-6-10-20-34)58(51-38-24-14-12-22-36(38)35-21-11-13-23-37(35)49(42)51)52-55-45-26-16-15-25-39(45)50(56-52)33-17-7-5-8-18-33/h5-26,29-32H,27-28H2,1-4H3.

What are the key properties of 24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene?

24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene has a molecular weight of 746.96 g/mol, XLogP of 14.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24,24,27,27-tetramethyl-20-phenyl-16-(4-phenylquinazolin-2-yl)-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaene is sourced from PubChem (CID 177086971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).