1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene

C42H28 — CID 155641667

About 1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene

1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene (PubChem CID 155641667) has the molecular formula C42H28 and a molecular weight of 560.86 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene
• PubChem CID: 155641667
• Molecular Formula: C42H28
• Molecular Weight: 560.86 g/mol
• Exact Mass: 560.39
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C42H28/c1-4-14-29(15-5-1)32-24-25-39-40(28-32)41(31-18-8-3-9-19-31)36-22-12-13-23-37(36)42(39)38-27-26-33(30-16-6-2-7-17-30)34-20-10-11-21-35(34)38/h1-28H/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,27D,28D
• InChIKey: UOAZNBVTWVWQHQ-XLKZZZAPSA-N
• XLogP: 11.81
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.86
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene (CID 155641667) is 1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene.

What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The InChIKey is UOAZNBVTWVWQHQ-XLKZZZAPSA-N. The full InChI is InChI=1S/C42H28/c1-4-14-29(15-5-1)32-24-25-39-40(28-32)41(31-18-8-3-9-19-31)36-22-12-13-23-37(36)42(39)38-27-26-33(30-16-6-2-7-17-30)34-20-10-11-21-35(34)38/h1-28H/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,27D,28D.

What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene?

1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene has a molecular weight of 560.86 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-10-[2,3,5,6,7,8-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-7,9-bis(2,3,4,5,6-pentadeuteriophenyl)anthracene is sourced from PubChem (CID 155641667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).