21-[3-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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

C44H25N3O2 — CID 118634893

About 21-[3-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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 118634893) has the molecular formula C44H25N3O2 and a molecular weight of 627.70 g/mol. Its IUPAC name is 21-[3-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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: 118634893
• Molecular Formula: C44H25N3O2
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.19
• IUPAC Name: 21-[3-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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: c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6c7ccccc7oc6c6c7ccccc7oc6c54)c3)nc3ccccc23)cc1
• InChI: InChI=1S/C44H25N3O2/c1-2-13-26(14-3-1)40-29-17-4-8-21-33(29)45-44(46-40)27-15-12-16-28(25-27)47-34-22-9-5-18-30(34)37-38-31-19-6-10-23-35(31)48-42(38)39-32-20-7-11-24-36(32)49-43(39)41(37)47/h1-25H
• InChIKey: DGIBSKSXCDKAOC-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 21-[3-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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 118634893) is 21-[3-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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 c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6c7ccccc7oc6c6c7ccccc7oc6c54)c3)nc3ccccc23)cc1.

What is the InChIKey of 21-[3-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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 DGIBSKSXCDKAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3O2/c1-2-13-26(14-3-1)40-29-17-4-8-21-33(29)45-44(46-40)27-15-12-16-28(25-27)47-34-22-9-5-18-30(34)37-38-31-19-6-10-23-35(31)48-42(38)39-32-20-7-11-24-36(32)49-43(39)41(37)47/h1-25H.

What are the key properties of 21-[3-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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 627.70 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-(4-phenylquinazolin-2-yl)phenyl]-9,18-dioxa-21-azaheptacyclo[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 118634893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).