18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene

C56H38N4O — CID 163606078

About 18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene

18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene (PubChem CID 163606078) has the molecular formula C56H38N4O and a molecular weight of 782.95 g/mol. Its IUPAC name is 18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene.

Molecular Properties

• Compound Name: 18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
• PubChem CID: 163606078
• Molecular Formula: C56H38N4O
• Molecular Weight: 782.95 g/mol
• Exact Mass: 782.30
• IUPAC Name: 18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
• SMILES: C1=CCCC(c2cccc(-n3c4ccccc4c4ccc5c6c7oc8ccccc8c7ccc6n(-c6cccc(-c7nc8c(c(-c9ccccc9)n7)CCC=C8)c6)c5c43)c2)=C1
• InChI: InChI=1S/C56H38N4O/c1-3-15-35(16-4-1)37-19-13-21-39(33-37)59-48-27-11-8-23-41(48)43-29-30-46-51-49(32-31-44-42-24-9-12-28-50(42)61-55(44)51)60(54(46)53(43)59)40-22-14-20-38(34-40)56-57-47-26-10-7-25-45(47)52(58-56)36-17-5-2-6-18-36/h1-3,5-6,8-15,17-24,26-34H,4,7,16,25H2
• InChIKey: HBXCHILGZFYZEP-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.95
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene?

The IUPAC name of 18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene (CID 163606078) is 18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene.

What is the SMILES notation for 18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene?

The canonical SMILES for 18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene is C1=CCCC(c2cccc(-n3c4ccccc4c4ccc5c6c7oc8ccccc8c7ccc6n(-c6cccc(-c7nc8c(c(-c9ccccc9)n7)CCC=C8)c6)c5c43)c2)=C1.

What is the InChIKey of 18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene?

The InChIKey is HBXCHILGZFYZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4O/c1-3-15-35(16-4-1)37-19-13-21-39(33-37)59-48-27-11-8-23-41(48)43-29-30-46-51-49(32-31-44-42-24-9-12-28-50(42)61-55(44)51)60(54(46)53(43)59)40-22-14-20-38(34-40)56-57-47-26-10-7-25-45(47)52(58-56)36-17-5-2-6-18-36/h1-3,5-6,8-15,17-24,26-34H,4,7,16,25H2.

What are the key properties of 18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene?

18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene has a molecular weight of 782.95 g/mol, XLogP of 14.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(3-cyclohexa-1,3-dien-1-ylphenyl)-15-[3-(4-phenyl-5,6-dihydroquinazolin-2-yl)phenyl]-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 163606078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).