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

C44H26 — CID 166019858

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

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene (PubChem CID 166019858) has the molecular formula C44H26 and a molecular weight of 572.80 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene
• PubChem CID: 166019858
• Molecular Formula: C44H26
• Molecular Weight: 572.80 g/mol
• Exact Mass: 572.32
• IUPAC Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene
• SMILES: [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc(-c5cccc(-c6c([2H])c([2H])c7c([2H])c([2H])c8c([2H])c([2H])c([2H])c9c([2H])c([2H])c6c7c89)c5)cc4)c4c([2H])c([2H])c(c1[2H])c2c34
• InChI: InChI=1S/C44H26/c1-4-29-14-16-33-18-22-37(39-24-20-31(6-1)41(29)43(33)39)28-12-10-27(11-13-28)35-8-3-9-36(26-35)38-23-19-34-17-15-30-5-2-7-32-21-25-40(38)44(34)42(30)32/h1-26H/i1D,2D,4D,5D,6D,7D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D
• InChIKey: LOQKTKRYGGZVPW-GWMOJARBSA-N
• XLogP: 12.48
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.80
LogP ≤ 5	12.48
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-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene?

The IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene (CID 166019858) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene.

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

The canonical SMILES for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene is [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc(-c5cccc(-c6c([2H])c([2H])c7c([2H])c([2H])c8c([2H])c([2H])c([2H])c9c([2H])c([2H])c6c7c89)c5)cc4)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-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene?

The InChIKey is LOQKTKRYGGZVPW-GWMOJARBSA-N. The full InChI is InChI=1S/C44H26/c1-4-29-14-16-33-18-22-37(39-24-20-31(6-1)41(29)43(33)39)28-12-10-27(11-13-28)35-8-3-9-36(26-35)38-23-19-34-17-15-30-5-2-7-32-21-25-40(38)44(34)42(30)32/h1-26H/i1D,2D,4D,5D,6D,7D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D.

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

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene has a molecular weight of 572.80 g/mol, XLogP of 12.48, 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-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene is sourced from PubChem (CID 166019858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).