2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

C47H30F6N4O4 — CID 102290993

IUPAC2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCCn1c2ccccc2c2cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5ccc7c(c5)c5ccccc5n7CC)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)ccc21
InChIInChI=1S/C47H30F6N4O4/c1-3-54-37-11-7-5-9-29(37)33-23-27(15-19-39(33)54)56-41(58)31-17-13-25(21-35(31)43(56)60)45(46(48,49)50,47(51,52)53)26-14-18-32-36(22-26)44(61)57(42(32)59)28-16-20-40-34(24-28)30-10-6-8-12-38(30)55(40)4-2/h5-24H,3-4H2,1-2H3
InChIKeyCJLKUCZRAXXLRO-UHFFFAOYSA-N
MW828.77 g/mol
LogP10.95
Rot. Bonds6

About 2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (PubChem CID 102290993) has the molecular formula C47H30F6N4O4 and a molecular weight of 828.77 g/mol. Its IUPAC name is 2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
PubChem CID102290993
Molecular FormulaC47H30F6N4O4
Molecular Weight828.77 g/mol
Exact Mass828.22
IUPAC Name2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCCn1c2ccccc2c2cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5ccc7c(c5)c5ccccc5n7CC)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)ccc21
InChIInChI=1S/C47H30F6N4O4/c1-3-54-37-11-7-5-9-29(37)33-23-27(15-19-39(33)54)56-41(58)31-17-13-25(21-35(31)43(56)60)45(46(48,49)50,47(51,52)53)26-14-18-32-36(22-26)44(61)57(42(32)59)28-16-20-40-34(24-28)30-10-6-8-12-38(30)55(40)4-2/h5-24H,3-4H2,1-2H3
InChIKeyCJLKUCZRAXXLRO-UHFFFAOYSA-N
XLogP10.95
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.77
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (CID 102290993) is 2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is CCn1c2ccccc2c2cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(c5ccc7c(c5)c5ccccc5n7CC)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)ccc21.
What is the InChIKey of 2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The InChIKey is CJLKUCZRAXXLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30F6N4O4/c1-3-54-37-11-7-5-9-29(37)33-23-27(15-19-39(33)54)56-41(58)31-17-13-25(21-35(31)43(56)60)45(46(48,49)50,47(51,52)53)26-14-18-32-36(22-26)44(61)57(42(32)59)28-16-20-40-34(24-28)30-10-6-8-12-38(30)55(40)4-2/h5-24H,3-4H2,1-2H3.
What are the key properties of 2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione has a molecular weight of 828.77 g/mol, XLogP of 10.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 102290993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).