1,2,3,6,7,8,9,10,11-nonadeuterio-4-[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;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole

C82H50S2 — CID 158869481

About 1,2,3,6,7,8,9,10,11-nonadeuterio-4-[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;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole

1,2,3,6,7,8,9,10,11-nonadeuterio-4-[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;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole (PubChem CID 158869481) has the molecular formula C82H50S2 and a molecular weight of 1149.74 g/mol. Its IUPAC name is 1,2,3,6,7,8,9,10,11-nonadeuterio-4-[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;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

• Compound Name: 1,2,3,6,7,8,9,10,11-nonadeuterio-4-[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;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
• PubChem CID: 158869481
• Molecular Formula: C82H50S2
• Molecular Weight: 1149.74 g/mol
• Exact Mass: 1148.65
• IUPAC Name: 1,2,3,6,7,8,9,10,11-nonadeuterio-4-[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;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c45)c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c2c(sc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c2c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C42H26S.C40H24S/c1-2-11-28(12-3-1)40-33-15-6-8-17-35(33)41(36-18-9-7-16-34(36)40)29-23-21-27(22-24-29)32-19-10-20-37-38-25-30-13-4-5-14-31(30)26-39(38)43-42(32)37;1-2-11-26-22-29(21-20-25(26)10-1)38-30-14-5-7-16-32(30)39(33-17-8-6-15-31(33)38)35-19-9-18-34-36-23-27-12-3-4-13-28(27)24-37(36)41-40(34)35/h1-26H;1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: JBQURVBZYTVHNE-WCEMRHBLSA-N
• XLogP: 24.52
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.74
LogP ≤ 5	24.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,8,9,10,11-nonadeuterio-4-[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;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole?

The IUPAC name of 1,2,3,6,7,8,9,10,11-nonadeuterio-4-[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;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole (CID 158869481) is 1,2,3,6,7,8,9,10,11-nonadeuterio-4-[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;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole.

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

The canonical SMILES for 1,2,3,6,7,8,9,10,11-nonadeuterio-4-[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;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c45)c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c2c(sc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c2c([2H])c([2H])c([2H])c([2H])c12.

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

The InChIKey is JBQURVBZYTVHNE-WCEMRHBLSA-N. The full InChI is InChI=1S/C42H26S.C40H24S/c1-2-11-28(12-3-1)40-33-15-6-8-17-35(33)41(36-18-9-7-16-34(36)40)29-23-21-27(22-24-29)32-19-10-20-37-38-25-30-13-4-5-14-31(30)26-39(38)43-42(32)37;1-2-11-26-22-29(21-20-25(26)10-1)38-30-14-5-7-16-32(30)39(33-17-8-6-15-31(33)38)35-19-9-18-34-36-23-27-12-3-4-13-28(27)24-37(36)41-40(34)35/h1-26H;1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D.

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

1,2,3,6,7,8,9,10,11-nonadeuterio-4-[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;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole has a molecular weight of 1149.74 g/mol, XLogP of 24.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,6,7,8,9,10,11-nonadeuterio-4-[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;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 158869481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).