1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene

C59H38 — CID 166019672

About 1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene

1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene (PubChem CID 166019672) has the molecular formula C59H38 and a molecular weight of 765.06 g/mol. Its IUPAC name is 1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene.

Molecular Properties

• Compound Name: 1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
• PubChem CID: 166019672
• Molecular Formula: C59H38
• Molecular Weight: 765.06 g/mol
• Exact Mass: 764.41
• IUPAC Name: 1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c3c([2H])c([2H])c([2H])c([2H])c3-4)c(-c3ccc4ccc5cccc6ccc3c4c56)cc2-c2ccc3ccc4cccc5ccc2c3c45)c([2H])c1[2H]
• InChI: InChI=1S/C59H38/c1-59(2)53-17-7-6-16-45(53)46-29-26-42(32-54(46)59)50-33-49(35-10-4-3-5-11-35)51(43-27-22-40-20-18-36-12-8-14-38-24-30-47(43)57(40)55(36)38)34-52(50)44-28-23-41-21-19-37-13-9-15-39-25-31-48(44)58(41)56(37)39/h3-34H,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,10D,11D,16D,17D,26D,29D,32D
• InChIKey: QOFBGZHITCJHHA-LGFMCGEHSA-N
• XLogP: 16.46
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.06
LogP ≤ 5	16.46
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-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene?

The IUPAC name of 1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene (CID 166019672) is 1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene.

What is the SMILES notation for 1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene?

The canonical SMILES for 1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c3c([2H])c([2H])c([2H])c([2H])c3-4)c(-c3ccc4ccc5cccc6ccc3c4c56)cc2-c2ccc3ccc4cccc5ccc2c3c45)c([2H])c1[2H].

What is the InChIKey of 1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene?

The InChIKey is QOFBGZHITCJHHA-LGFMCGEHSA-N. The full InChI is InChI=1S/C59H38/c1-59(2)53-17-7-6-16-45(53)46-29-26-42(32-54(46)59)50-33-49(35-10-4-3-5-11-35)51(43-27-22-40-20-18-36-12-8-14-38-24-30-47(43)57(40)55(36)38)34-52(50)44-28-23-41-21-19-37-13-9-15-39-25-31-48(44)58(41)56(37)39/h3-34H,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,10D,11D,16D,17D,26D,29D,32D.

What are the key properties of 1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene?

1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene has a molecular weight of 765.06 g/mol, XLogP of 16.46, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene is sourced from PubChem (CID 166019672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).