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

C47H33F3N4O4 — CID 130417548

IUPAC2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]isoindole-1,3-dione
SMILESCCn1c2ccccc2c2cc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(c5ccc7c(c5)c5ccccc5n7CC)C6=O)C(F)(F)F)cc4C3=O)ccc21
InChIInChI=1S/C47H33F3N4O4/c1-4-51-38-12-8-6-10-30(38)34-24-28(16-20-40(34)51)53-42(55)32-18-14-26(22-36(32)44(53)57)46(3,47(48,49)50)27-15-19-33-37(23-27)45(58)54(43(33)56)29-17-21-41-35(25-29)31-11-7-9-13-39(31)52(41)5-2/h6-25H,4-5H2,1-3H3
InChIKeyHUAXCEOLSRMFNF-UHFFFAOYSA-N
MW774.80 g/mol
LogP10.41
Rot. Bonds6

About 2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-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-trifluoropropan-2-yl]isoindole-1,3-dione (PubChem CID 130417548) has the molecular formula C47H33F3N4O4 and a molecular weight of 774.80 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-trifluoropropan-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-trifluoropropan-2-yl]isoindole-1,3-dione
PubChem CID130417548
Molecular FormulaC47H33F3N4O4
Molecular Weight774.80 g/mol
Exact Mass774.25
IUPAC Name2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]isoindole-1,3-dione
SMILESCCn1c2ccccc2c2cc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(c5ccc7c(c5)c5ccccc5n7CC)C6=O)C(F)(F)F)cc4C3=O)ccc21
InChIInChI=1S/C47H33F3N4O4/c1-4-51-38-12-8-6-10-30(38)34-24-28(16-20-40(34)51)53-42(55)32-18-14-26(22-36(32)44(53)57)46(3,47(48,49)50)27-15-19-33-37(23-27)45(58)54(43(33)56)29-17-21-41-35(25-29)31-11-7-9-13-39(31)52(41)5-2/h6-25H,4-5H2,1-3H3
InChIKeyHUAXCEOLSRMFNF-UHFFFAOYSA-N
XLogP10.41
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.80
LogP ≤ 510.41
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-trifluoropropan-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-trifluoropropan-2-yl]isoindole-1,3-dione (CID 130417548) is 2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-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-trifluoropropan-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-trifluoropropan-2-yl]isoindole-1,3-dione is CCn1c2ccccc2c2cc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(c5ccc7c(c5)c5ccccc5n7CC)C6=O)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-trifluoropropan-2-yl]isoindole-1,3-dione?
The InChIKey is HUAXCEOLSRMFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33F3N4O4/c1-4-51-38-12-8-6-10-30(38)34-24-28(16-20-40(34)51)53-42(55)32-18-14-26(22-36(32)44(53)57)46(3,47(48,49)50)27-15-19-33-37(23-27)45(58)54(43(33)56)29-17-21-41-35(25-29)31-11-7-9-13-39(31)52(41)5-2/h6-25H,4-5H2,1-3H3.
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-trifluoropropan-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-trifluoropropan-2-yl]isoindole-1,3-dione has a molecular weight of 774.80 g/mol, XLogP of 10.41, 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-trifluoropropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 130417548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).