1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene

C47H34 — CID 171046052

About 1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene

1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene (PubChem CID 171046052) has the molecular formula C47H34 and a molecular weight of 624.95 g/mol. Its IUPAC name is 1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene.

Molecular Properties

• Compound Name: 1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene
• PubChem CID: 171046052
• Molecular Formula: C47H34
• Molecular Weight: 624.95 g/mol
• Exact Mass: 624.43
• IUPAC Name: 1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene
• SMILES: [2H]C1=c2c([2H])c([2H])c(-c3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c3[2H])c3c2=C(c2c([2H])c([2H])c([2H])c([2H])c2C3(C)C)C([2H])C1[2H]
• InChI: InChI=1S/C47H34/c1-47(2)42-17-7-6-15-39(42)40-16-9-14-32-21-24-38(46(47)45(32)40)36-27-34(29-10-4-3-5-11-29)26-35(28-36)37-23-20-33-19-18-30-12-8-13-31-22-25-41(37)44(33)43(30)31/h3-8,10-15,17-28H,9,16H2,1-2H3/i3D,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: QJEDXAINHJIHAK-GJDOBCDVSA-N
• XLogP: 11.00
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.95
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene?

The IUPAC name of 1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene (CID 171046052) is 1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene.

What is the SMILES notation for 1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene?

The canonical SMILES for 1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene is [2H]C1=c2c([2H])c([2H])c(-c3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c3[2H])c3c2=C(c2c([2H])c([2H])c([2H])c([2H])c2C3(C)C)C([2H])C1[2H].

What is the InChIKey of 1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene?

The InChIKey is QJEDXAINHJIHAK-GJDOBCDVSA-N. The full InChI is InChI=1S/C47H34/c1-47(2)42-17-7-6-15-39(42)40-16-9-14-32-21-24-38(46(47)45(32)40)36-27-34(29-10-4-3-5-11-29)26-35(28-36)37-23-20-33-19-18-30-12-8-13-31-22-25-41(37)44(33)43(30)31/h3-8,10-15,17-28H,9,16H2,1-2H3/i3D,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 1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene?

1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene has a molecular weight of 624.95 g/mol, XLogP of 11.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,8,9,10,11-nonadeuterio-7,7-dimethyl-6-[2,4,6-trideuterio-3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2-dihydrobenzo[a]phenalene is sourced from PubChem (CID 171046052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).