1,2,4,6,7,8,9,10,11-nonadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C42H24OS — CID 153436637

About 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

1,2,4,6,7,8,9,10,11-nonadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 153436637) has the molecular formula C42H24OS and a molecular weight of 600.87 g/mol. Its IUPAC name is 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 153436637
• Molecular Formula: C42H24OS
• Molecular Weight: 600.87 g/mol
• Exact Mass: 600.31
• IUPAC Name: 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(sc3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c6c(oc7c([2H])c8c([2H])c([2H])c([2H])c([2H])c8c([2H])c76)c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C42H24OS/c1-2-11-26-23-38-36(22-25(26)10-1)28-21-20-27(24-37(28)43-38)40-30-13-3-5-15-32(30)41(33-16-6-4-14-31(33)40)35-18-9-17-34-29-12-7-8-19-39(29)44-42(34)35/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: AOAMUCZPEYYGRI-ZGGARASKSA-N
• XLogP: 12.75
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.87
LogP ≤ 5	12.75
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 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 153436637) is 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(sc3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c6c(oc7c([2H])c8c([2H])c([2H])c([2H])c([2H])c8c([2H])c76)c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c([2H])c32)c1[2H].

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

The InChIKey is AOAMUCZPEYYGRI-ZGGARASKSA-N. The full InChI is InChI=1S/C42H24OS/c1-2-11-26-23-38-36(22-25(26)10-1)28-21-20-27(24-37(28)43-38)40-30-13-3-5-15-32(30)41(33-16-6-4-14-31(33)40)35-18-9-17-34-29-12-7-8-19-39(29)44-42(34)35/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D.

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

1,2,4,6,7,8,9,10,11-nonadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 600.87 g/mol, XLogP of 12.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,6,7,8,9,10,11-nonadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 153436637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).