22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene

C40H23N3O — CID 130342775

About 22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene

22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene (PubChem CID 130342775) has the molecular formula C40H23N3O and a molecular weight of 561.64 g/mol. Its IUPAC name is 22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene
• PubChem CID: 130342775
• Molecular Formula: C40H23N3O
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.18
• IUPAC Name: 22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene
• SMILES: c1ccc(-c2ccc3nc(-n4c5cccc6ccc7cc8c9ccccc9oc8c4c7c65)nc(-c4ccccc4)c3c2)cc1
• InChI: InChI=1S/C40H23N3O/c1-3-10-24(11-4-1)27-20-21-32-31(22-27)37(26-12-5-2-6-13-26)42-40(41-32)43-33-16-9-14-25-18-19-28-23-30-29-15-7-8-17-34(29)44-39(30)38(43)36(28)35(25)33/h1-23H
• InChIKey: JYAVKPHPLVPHNF-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	10.55
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 22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene?

The IUPAC name of 22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene (CID 130342775) is 22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene.

What is the SMILES notation for 22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene?

The canonical SMILES for 22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene is c1ccc(-c2ccc3nc(-n4c5cccc6ccc7cc8c9ccccc9oc8c4c7c65)nc(-c4ccccc4)c3c2)cc1.

What is the InChIKey of 22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene?

The InChIKey is JYAVKPHPLVPHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3O/c1-3-10-24(11-4-1)27-20-21-32-31(22-27)37(26-12-5-2-6-13-26)42-40(41-32)43-33-16-9-14-25-18-19-28-23-30-29-15-7-8-17-34(29)44-39(30)38(43)36(28)35(25)33/h1-23H.

What are the key properties of 22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene?

22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene has a molecular weight of 561.64 g/mol, XLogP of 10.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4,6-diphenylquinazolin-2-yl)-3-oxa-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene is sourced from PubChem (CID 130342775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).