1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene

C52H30 — CID 166019627

About 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene (PubChem CID 166019627) has the molecular formula C52H30 and a molecular weight of 672.92 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene
• PubChem CID: 166019627
• Molecular Formula: C52H30
• Molecular Weight: 672.92 g/mol
• Exact Mass: 672.35
• IUPAC Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene
• SMILES: [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4cc5ccccc5cc4-c4cc(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)c5ccccc5c4)c4c([2H])c([2H])c(c1[2H])c2c34
• InChI: InChI=1S/C52H30/c1-2-8-38-29-48(43-24-20-36-18-16-32-11-6-13-34-22-26-45(43)52(36)50(32)34)46(28-37(38)7-1)40-27-39-9-3-4-14-41(39)47(30-40)42-23-19-35-17-15-31-10-5-12-33-21-25-44(42)51(35)49(31)33/h1-30H/i5D,6D,10D,11D,12D,13D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: TUDDIQFCVDQHHK-VKRYSVOOSA-N
• XLogP: 14.79
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.92
LogP ≤ 5	14.79
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 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene?

The IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene (CID 166019627) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene.

What is the SMILES notation for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene?

The canonical SMILES for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene is [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4cc5ccccc5cc4-c4cc(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)c5ccccc5c4)c4c([2H])c([2H])c(c1[2H])c2c34.

What is the InChIKey of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene?

The InChIKey is TUDDIQFCVDQHHK-VKRYSVOOSA-N. The full InChI is InChI=1S/C52H30/c1-2-8-38-29-48(43-24-20-36-18-16-32-11-6-13-34-22-26-45(43)52(36)50(32)34)46(28-37(38)7-1)40-27-39-9-3-4-14-41(39)47(30-40)42-23-19-35-17-15-31-10-5-12-33-21-25-44(42)51(35)49(31)33/h1-30H/i5D,6D,10D,11D,12D,13D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

What are the key properties of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene?

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene has a molecular weight of 672.92 g/mol, XLogP of 14.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene is sourced from PubChem (CID 166019627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).