3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C42H24S — CID 171045925

About 3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 171045925) has the molecular formula C42H24S and a molecular weight of 582.86 g/mol. Its IUPAC name is 3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 171045925
• Molecular Formula: C42H24S
• Molecular Weight: 582.86 g/mol
• Exact Mass: 582.30
• IUPAC Name: 3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: [2H]c1c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c3c2[2H])ccc2c1-c1c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c(c13)S2
• InChI: InChI=1S/C42H24S/c1-6-27-14-15-29-17-20-33(35-21-18-28(7-1)40(27)42(29)35)32-10-2-5-25-13-16-30(23-36(25)32)31-19-22-38-37(24-31)34-11-3-8-26-9-4-12-39(43-38)41(26)34/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,20D,21D,23D,24D
• InChIKey: PBKIRUDVDOGECY-GFCTUQDISA-N
• XLogP: 12.36
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.86
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 171045925) is 3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is [2H]c1c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c3c2[2H])ccc2c1-c1c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c(c13)S2.

What is the InChIKey of 3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is PBKIRUDVDOGECY-GFCTUQDISA-N. The full InChI is InChI=1S/C42H24S/c1-6-27-14-15-29-17-20-33(35-21-18-28(7-1)40(27)42(29)35)32-10-2-5-25-13-16-30(23-36(25)32)31-19-22-38-37(24-31)34-11-3-8-26-9-4-12-39(43-38)41(26)34/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,20D,21D,23D,24D.

What are the key properties of 3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 582.86 g/mol, XLogP of 12.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10,11,12,14,15,16-heptadeuterio-4-[1,3,4,5,6,7-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 171045925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).