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

C43H23NO2S — CID 176758591

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

3-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)dibenzothiophen-1-yl]xanthen-9-one (PubChem CID 176758591) has the molecular formula C43H23NO2S and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)dibenzothiophen-1-yl]xanthen-9-one.

Molecular Properties

• Compound Name: 3-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)dibenzothiophen-1-yl]xanthen-9-one
• PubChem CID: 176758591
• Molecular Formula: C43H23NO2S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.14
• IUPAC Name: 3-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)dibenzothiophen-1-yl]xanthen-9-one
• SMILES: O=c1c2ccccc2oc2cc(-c3cccc4sc5ccc(-c6ccc7c(c6)c6cccc8c9ccccc9n7c86)cc5c34)ccc12
• InChI: InChI=1S/C43H23NO2S/c45-43-31-8-2-4-13-37(31)46-38-23-26(15-18-32(38)43)27-9-6-14-40-41(27)34-22-25(17-20-39(34)47-40)24-16-19-36-33(21-24)30-11-5-10-29-28-7-1-3-12-35(28)44(36)42(29)30/h1-23H
• InChIKey: PXLWNQIEGWKFLP-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 34.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)dibenzothiophen-1-yl]xanthen-9-one (CID 176758591) is 3-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)dibenzothiophen-1-yl]xanthen-9-one.

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

The canonical SMILES for 3-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)dibenzothiophen-1-yl]xanthen-9-one is O=c1c2ccccc2oc2cc(-c3cccc4sc5ccc(-c6ccc7c(c6)c6cccc8c9ccccc9n7c86)cc5c34)ccc12.

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

The InChIKey is PXLWNQIEGWKFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23NO2S/c45-43-31-8-2-4-13-37(31)46-38-23-26(15-18-32(38)43)27-9-6-14-40-41(27)34-22-25(17-20-39(34)47-40)24-16-19-36-33(21-24)30-11-5-10-29-28-7-1-3-12-35(28)44(36)42(29)30/h1-23H.

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

3-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)dibenzothiophen-1-yl]xanthen-9-one has a molecular weight of 617.73 g/mol, XLogP of 11.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)dibenzothiophen-1-yl]xanthen-9-one is sourced from PubChem (CID 176758591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).