16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene

C40H23N3O — CID 140905591

About 16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene

16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene (PubChem CID 140905591) has the molecular formula C40H23N3O and a molecular weight of 566.67 g/mol. Its IUPAC name is 16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene.

Molecular Properties

• Compound Name: 16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
• PubChem CID: 140905591
• Molecular Formula: C40H23N3O
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.22
• IUPAC Name: 16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4cc5c(ccc6oc7ccccc7c65)cc43)nc3c2ccc2ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C40H23N3O/c1-2-11-25(12-3-1)38-30-20-18-24-10-4-5-13-27(24)39(30)42-40(41-38)43-33-16-8-6-14-28(33)32-23-31-26(22-34(32)43)19-21-36-37(31)29-15-7-9-17-35(29)44-36/h1-23H/i1D,2D,3D,11D,12D
• InChIKey: AEOKGPGDGJSHAB-QJJXXHCMSA-N
• XLogP: 10.60
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	10.60
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 16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?

The IUPAC name of 16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene (CID 140905591) is 16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene.

What is the SMILES notation for 16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?

The canonical SMILES for 16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene is [2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4cc5c(ccc6oc7ccccc7c65)cc43)nc3c2ccc2ccccc23)c([2H])c1[2H].

What is the InChIKey of 16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?

The InChIKey is AEOKGPGDGJSHAB-QJJXXHCMSA-N. The full InChI is InChI=1S/C40H23N3O/c1-2-11-25(12-3-1)38-30-20-18-24-10-4-5-13-27(24)39(30)42-40(41-38)43-33-16-8-6-14-28(33)32-23-31-26(22-34(32)43)19-21-36-37(31)29-15-7-9-17-35(29)44-36/h1-23H/i1D,2D,3D,11D,12D.

What are the key properties of 16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?

16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene has a molecular weight of 566.67 g/mol, XLogP of 10.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene is sourced from PubChem (CID 140905591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).