17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

C46H24O2S2 — CID 174266166

About 17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (PubChem CID 174266166) has the molecular formula C46H24O2S2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
• PubChem CID: 174266166
• Molecular Formula: C46H24O2S2
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.12
• IUPAC Name: 17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
• SMILES: c1ccc2c(c1)oc1ccc3c4ccc(-c5c6ccccc6c(-c6ccc7sc8ccc9ccsc9c8c7c6)c6ccccc56)cc4oc3c12
• InChI: InChI=1S/C46H24O2S2/c1-3-9-31-29(7-1)41(26-15-19-39-35(23-26)44-40(50-39)20-14-25-21-22-49-46(25)44)30-8-2-4-10-32(30)42(31)27-13-16-28-33-17-18-37-43(45(33)48-38(28)24-27)34-11-5-6-12-36(34)47-37/h1-24H
• InChIKey: NCLAABDUTCVRMH-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 26.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	14.71
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 17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

The IUPAC name of 17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (CID 174266166) is 17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.

What is the SMILES notation for 17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

The canonical SMILES for 17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is c1ccc2c(c1)oc1ccc3c4ccc(-c5c6ccccc6c(-c6ccc7sc8ccc9ccsc9c8c7c6)c6ccccc56)cc4oc3c12.

What is the InChIKey of 17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

The InChIKey is NCLAABDUTCVRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24O2S2/c1-3-9-31-29(7-1)41(26-15-19-39-35(23-26)44-40(50-39)20-14-25-21-22-49-46(25)44)30-8-2-4-10-32(30)42(31)27-13-16-28-33-17-18-37-43(45(33)48-38(28)24-27)34-11-5-6-12-36(34)47-37/h1-24H.

What are the key properties of 17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene has a molecular weight of 672.83 g/mol, XLogP of 14.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[10-([1]benzothiolo[2,3-g][1]benzothiol-9-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 174266166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).