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

C56H51N5O2 — CID 139207980

IUPAC2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCCCn1c2ccccc2c2cc(/C=C/c3cc(/C=C/c4ccc5c(c4)c4ccccc4n5CCCCCC)nc(N4C(=O)c5cccc6cccc(c56)C4=O)n3)ccc21
InChIInChI=1S/C56H51N5O2/c1-3-5-7-13-33-59-49-23-11-9-19-43(49)47-35-38(27-31-51(47)59)25-29-41-37-42(58-56(57-41)61-54(62)45-21-15-17-40-18-16-22-46(53(40)45)55(61)63)30-26-39-28-32-52-48(36-39)44-20-10-12-24-50(44)60(52)34-14-8-6-4-2/h9-12,15-32,35-37H,3-8,13-14,33-34H2,1-2H3/b29-25+,30-26+
InChIKeyHXRXPJXXYHTNAJ-XDHTVYJESA-N
MW826.06 g/mol
LogP14.15
Rot. Bonds15

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

2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 139207980) has the molecular formula C56H51N5O2 and a molecular weight of 826.06 g/mol. Its IUPAC name is 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID139207980
Molecular FormulaC56H51N5O2
Molecular Weight826.06 g/mol
Exact Mass825.40
IUPAC Name2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCCCn1c2ccccc2c2cc(/C=C/c3cc(/C=C/c4ccc5c(c4)c4ccccc4n5CCCCCC)nc(N4C(=O)c5cccc6cccc(c56)C4=O)n3)ccc21
InChIInChI=1S/C56H51N5O2/c1-3-5-7-13-33-59-49-23-11-9-19-43(49)47-35-38(27-31-51(47)59)25-29-41-37-42(58-56(57-41)61-54(62)45-21-15-17-40-18-16-22-46(53(40)45)55(61)63)30-26-39-28-32-52-48(36-39)44-20-10-12-24-50(44)60(52)34-14-8-6-4-2/h9-12,15-32,35-37H,3-8,13-14,33-34H2,1-2H3/b29-25+,30-26+
InChIKeyHXRXPJXXYHTNAJ-XDHTVYJESA-N
XLogP14.15
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.06
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]benzo[de]isoquinoline-1,3-dione (CID 139207980) is 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]benzo[de]isoquinoline-1,3-dione is CCCCCCn1c2ccccc2c2cc(/C=C/c3cc(/C=C/c4ccc5c(c4)c4ccccc4n5CCCCCC)nc(N4C(=O)c5cccc6cccc(c56)C4=O)n3)ccc21.
What is the InChIKey of 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is HXRXPJXXYHTNAJ-XDHTVYJESA-N. The full InChI is InChI=1S/C56H51N5O2/c1-3-5-7-13-33-59-49-23-11-9-19-43(49)47-35-38(27-31-51(47)59)25-29-41-37-42(58-56(57-41)61-54(62)45-21-15-17-40-18-16-22-46(53(40)45)55(61)63)30-26-39-28-32-52-48(36-39)44-20-10-12-24-50(44)60(52)34-14-8-6-4-2/h9-12,15-32,35-37H,3-8,13-14,33-34H2,1-2H3/b29-25+,30-26+.
What are the key properties of 2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]benzo[de]isoquinoline-1,3-dione?
2-[4,6-bis[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]pyrimidin-2-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 826.06 g/mol, XLogP of 14.15, 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]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 139207980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).