21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C51H32N4O — CID 154993408

About 21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 154993408) has the molecular formula C51H32N4O and a molecular weight of 716.84 g/mol. Its IUPAC name is 21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 154993408
• Molecular Formula: C51H32N4O
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.26
• IUPAC Name: 21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• SMILES: Cc1cc(-n2c3ccccc3c3c4c5ccccc5oc4c4c5ccccc5n(-c5ccccc5)c4c32)ccc1-c1nc(-c2ccccc2)c2ccccc2n1
• InChI: InChI=1S/C51H32N4O/c1-31-30-34(28-29-35(31)51-52-40-24-12-8-20-36(40)47(53-51)32-16-4-2-5-17-32)55-41-25-13-9-21-37(41)44-45-39-23-11-15-27-43(39)56-50(45)46-38-22-10-14-26-42(38)54(49(46)48(44)55)33-18-6-3-7-19-33/h2-30H,1H3
• InChIKey: SCMJCFOILSUAHQ-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 154993408) is 21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is Cc1cc(-n2c3ccccc3c3c4c5ccccc5oc4c4c5ccccc5n(-c5ccccc5)c4c32)ccc1-c1nc(-c2ccccc2)c2ccccc2n1.

What is the InChIKey of 21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is SCMJCFOILSUAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O/c1-31-30-34(28-29-35(31)51-52-40-24-12-8-20-36(40)47(53-51)32-16-4-2-5-17-32)55-41-25-13-9-21-37(41)44-45-39-23-11-15-27-43(39)56-50(45)46-38-22-10-14-26-42(38)54(49(46)48(44)55)33-18-6-3-7-19-33/h2-30H,1H3.

What are the key properties of 21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 716.84 g/mol, XLogP of 13.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-methyl-4-(4-phenylquinazolin-2-yl)phenyl]-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 154993408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).