2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one

C43H25NO2 — CID 176758659

About 2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one

2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one (PubChem CID 176758659) has the molecular formula C43H25NO2 and a molecular weight of 590.70 g/mol. Its IUPAC name is 2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one.

Molecular Properties

• Compound Name: 2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one
• PubChem CID: 176758659
• Molecular Formula: C43H25NO2
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.21
• IUPAC Name: 2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one
• SMILES: [2H]c1c(-c2cccc(-c3cccc(-c4ccc5oc6ccccc6c(=O)c5c4)c3)c2)c([2H])c2c(c1[2H])c1cccc3c4ccccc4n2c31
• InChI: InChI=1S/C43H25NO2/c45-43-36-13-2-4-17-40(36)46-41-21-19-30(24-37(41)43)28-10-5-8-26(22-28)27-9-6-11-29(23-27)31-18-20-33-35-15-7-14-34-32-12-1-3-16-38(32)44(42(34)35)39(33)25-31/h1-25H/i18D,20D,25D
• InChIKey: LCPFMOUABNTZQP-WJSMCQOTSA-N
• XLogP: 11.10
• TPSA: 34.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one?

The IUPAC name of 2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one (CID 176758659) is 2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one.

What is the SMILES notation for 2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one?

The canonical SMILES for 2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one is [2H]c1c(-c2cccc(-c3cccc(-c4ccc5oc6ccccc6c(=O)c5c4)c3)c2)c([2H])c2c(c1[2H])c1cccc3c4ccccc4n2c31.

What is the InChIKey of 2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one?

The InChIKey is LCPFMOUABNTZQP-WJSMCQOTSA-N. The full InChI is InChI=1S/C43H25NO2/c45-43-36-13-2-4-17-40(36)46-41-21-19-30(24-37(41)43)28-10-5-8-26(22-28)27-9-6-11-29(23-27)31-18-20-33-35-15-7-14-34-32-12-1-3-16-38(32)44(42(34)35)39(33)25-31/h1-25H/i18D,20D,25D.

What are the key properties of 2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one?

2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one has a molecular weight of 590.70 g/mol, XLogP of 11.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,5,6-trideuterio-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one is sourced from PubChem (CID 176758659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).