1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole

C126H76S3 — CID 158575169

About 1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole

1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole (PubChem CID 158575169) has the molecular formula C126H76S3 and a molecular weight of 1726.44 g/mol. Its IUPAC name is 1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

• Compound Name: 1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
• PubChem CID: 158575169
• Molecular Formula: C126H76S3
• Molecular Weight: 1726.44 g/mol
• Exact Mass: 1724.76
• IUPAC Name: 1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4cc5c(cc34)sc3ccccc35)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cccc5ccccc45)cc3)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4cc5c(cc34)sc3ccccc35)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H].[2H]c1c([2H])c([2H])c2c(sc3c([2H])c4c(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c6[2H])c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H]
• InChI: InChI=1S/C46H28S.2C40H24S/c1-2-14-33-29(11-1)12-9-20-34(33)30-23-25-31(26-24-30)45-36-16-3-5-18-38(36)46(39-19-6-4-17-37(39)45)40-21-10-13-32-27-42-35-15-7-8-22-43(35)47-44(42)28-41(32)40;2*1-2-11-26-22-28(21-20-25(26)10-1)39-30-14-3-5-16-32(30)40(33-17-6-4-15-31(33)39)34-18-9-12-27-23-36-29-13-7-8-19-37(29)41-38(36)24-35(27)34/h1-28H;2*1-24H/i3D,4D,5D,6D,16D,17D,18D,19D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D;3D,4D,5D,6D,14D,15D,16D,17D
• InChIKey: HSOLTIQSNXHOBJ-KHVFWAKGSA-N
• XLogP: 37.67
• TPSA: 0.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1726.44
LogP ≤ 5	37.67
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 1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?

The IUPAC name of 1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole (CID 158575169) is 1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole.

What is the SMILES notation for 1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?

The canonical SMILES for 1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole is [2H]c1c([2H])c([2H])c2c(-c3cccc4cc5c(cc34)sc3ccccc35)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cccc5ccccc45)cc3)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4cc5c(cc34)sc3ccccc35)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H].[2H]c1c([2H])c([2H])c2c(sc3c([2H])c4c(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c6[2H])c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H].

What is the InChIKey of 1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?

The InChIKey is HSOLTIQSNXHOBJ-KHVFWAKGSA-N. The full InChI is InChI=1S/C46H28S.2C40H24S/c1-2-14-33-29(11-1)12-9-20-34(33)30-23-25-31(26-24-30)45-36-16-3-5-18-38(36)46(39-19-6-4-17-37(39)45)40-21-10-13-32-27-42-35-15-7-8-22-43(35)47-44(42)28-41(32)40;2*1-2-11-26-22-28(21-20-25(26)10-1)39-30-14-3-5-16-32(30)40(33-17-6-4-15-31(33)39)34-18-9-12-27-23-36-29-13-7-8-19-37(29)41-38(36)24-35(27)34/h1-28H;2*1-24H/i3D,4D,5D,6D,16D,17D,18D,19D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D;3D,4D,5D,6D,14D,15D,16D,17D.

What are the key properties of 1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole?

1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole has a molecular weight of 1726.44 g/mol, XLogP of 37.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,8,9,10,11-nonadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 158575169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).