2-[3-[3-(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 176758561

About 2-[3-[3-(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-(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 176758561) has the molecular formula C43H25NO2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[3-[3-(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-(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: 176758561
• Molecular Formula: C43H25NO2
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-[3-[3-(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: O=c1c2ccccc2oc2ccc(-c3cccc(-c4cccc(-c5ccc6c7cccc8c9ccccc9n(c6c5)c87)c4)c3)cc12
• 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
• InChIKey: LCPFMOUABNTZQP-UHFFFAOYSA-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	587.68
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-(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-(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 176758561) is 2-[3-[3-(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-(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-(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 O=c1c2ccccc2oc2ccc(-c3cccc(-c4cccc(-c5ccc6c7cccc8c9ccccc9n(c6c5)c87)c4)c3)cc12.

What is the InChIKey of 2-[3-[3-(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-UHFFFAOYSA-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.

What are the key properties of 2-[3-[3-(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-(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 587.68 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-(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 176758561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).