2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione

C52H49N5O2 — CID 139207979

About 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione

2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione (PubChem CID 139207979) has the molecular formula C52H49N5O2 and a molecular weight of 776.00 g/mol. Its IUPAC name is 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione
• PubChem CID: 139207979
• Molecular Formula: C52H49N5O2
• Molecular Weight: 776.00 g/mol
• Exact Mass: 775.39
• IUPAC Name: 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione
• SMILES: CCCCCCn1c2ccccc2c2cc(/C=C/c3cc(/C=C/c4ccc5c(c4)c4ccccc4n5CCCCCC)nc(N4C(=O)c5ccccc5C4=O)n3)ccc21
• InChI: InChI=1S/C52H49N5O2/c1-3-5-7-15-31-55-46-21-13-11-17-40(46)44-33-36(25-29-48(44)55)23-27-38-35-39(54-52(53-38)57-50(58)42-19-9-10-20-43(42)51(57)59)28-24-37-26-30-49-45(34-37)41-18-12-14-22-47(41)56(49)32-16-8-6-4-2/h9-14,17-30,33-35H,3-8,15-16,31-32H2,1-2H3/b27-23+,28-24+
• InChIKey: QTQAYWVMHMLQPV-LMCGJEQXSA-N
• XLogP: 12.99
• TPSA: 73.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.00
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione (CID 139207979) is 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione is CCCCCCn1c2ccccc2c2cc(/C=C/c3cc(/C=C/c4ccc5c(c4)c4ccccc4n5CCCCCC)nc(N4C(=O)c5ccccc5C4=O)n3)ccc21.

What is the InChIKey of 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione?

The InChIKey is QTQAYWVMHMLQPV-LMCGJEQXSA-N. The full InChI is InChI=1S/C52H49N5O2/c1-3-5-7-15-31-55-46-21-13-11-17-40(46)44-33-36(25-29-48(44)55)23-27-38-35-39(54-52(53-38)57-50(58)42-19-9-10-20-43(42)51(57)59)28-24-37-26-30-49-45(34-37)41-18-12-14-22-47(41)56(49)32-16-8-6-4-2/h9-14,17-30,33-35H,3-8,15-16,31-32H2,1-2H3/b27-23+,28-24+.

What are the key properties of 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione?

2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione has a molecular weight of 776.00 g/mol, XLogP of 12.99, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 139207979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).