1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene

C44H26 — CID 177071708

About 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene

1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene (PubChem CID 177071708) has the molecular formula C44H26 and a molecular weight of 580.85 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene
• PubChem CID: 177071708
• Molecular Formula: C44H26
• Molecular Weight: 580.85 g/mol
• Exact Mass: 580.37
• IUPAC Name: 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C44H26/c1-3-14-32-27(9-1)11-8-18-34(32)44-36-17-6-5-16-35(36)42(39-26-21-28-10-2-4-15-33(28)43(39)44)38-25-23-31-20-19-29-12-7-13-30-22-24-37(38)41(31)40(29)30/h1-26H/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
• InChIKey: AVLSZINZJWPPBJ-JDLHVYKBSA-N
• XLogP: 12.53
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.85
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene?

The IUPAC name of 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene (CID 177071708) is 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene.

What is the SMILES notation for 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene?

The canonical SMILES for 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene is [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene?

The InChIKey is AVLSZINZJWPPBJ-JDLHVYKBSA-N. The full InChI is InChI=1S/C44H26/c1-3-14-32-27(9-1)11-8-18-34(32)44-36-17-6-5-16-35(36)42(39-26-21-28-10-2-4-15-33(28)43(39)44)38-25-23-31-20-19-29-12-7-13-30-22-24-37(38)41(31)40(29)30/h1-26H/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.

What are the key properties of 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene?

1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene has a molecular weight of 580.85 g/mol, XLogP of 12.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene is sourced from PubChem (CID 177071708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).