(2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione

C45H46N4O2 — CID 170018829

IUPAC(2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione
SMILESCc1ccc2c(c1)C(=O)/C(=C/C=C1N(c3c(C(C)C)cccc3C(C)C)c3nc4ccccc4nc3N1c1c(C(C)C)cccc1C(C)C)C2=O
InChIInChI=1S/C45H46N4O2/c1-25(2)30-14-12-15-31(26(3)4)40(30)48-39(23-22-35-42(50)34-21-20-29(9)24-36(34)43(35)51)49(41-32(27(5)6)16-13-17-33(41)28(7)8)45-44(48)46-37-18-10-11-19-38(37)47-45/h10-28H,1-9H3/b35-22+
InChIKeyASXKMVUTGYJTGX-FADJLKOXSA-N
MW674.89 g/mol
LogP11.57
Rot. Bonds7

About (2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione

(2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione (PubChem CID 170018829) has the molecular formula C45H46N4O2 and a molecular weight of 674.89 g/mol. Its IUPAC name is (2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione.

Molecular Properties

Compound Name(2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione
PubChem CID170018829
Molecular FormulaC45H46N4O2
Molecular Weight674.89 g/mol
Exact Mass674.36
IUPAC Name(2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione
SMILESCc1ccc2c(c1)C(=O)/C(=C/C=C1N(c3c(C(C)C)cccc3C(C)C)c3nc4ccccc4nc3N1c1c(C(C)C)cccc1C(C)C)C2=O
InChIInChI=1S/C45H46N4O2/c1-25(2)30-14-12-15-31(26(3)4)40(30)48-39(23-22-35-42(50)34-21-20-29(9)24-36(34)43(35)51)49(41-32(27(5)6)16-13-17-33(41)28(7)8)45-44(48)46-37-18-10-11-19-38(37)47-45/h10-28H,1-9H3/b35-22+
InChIKeyASXKMVUTGYJTGX-FADJLKOXSA-N
XLogP11.57
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione?
The IUPAC name of (2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione (CID 170018829) is (2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione.
What is the SMILES notation for (2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione?
The canonical SMILES for (2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione is Cc1ccc2c(c1)C(=O)/C(=C/C=C1N(c3c(C(C)C)cccc3C(C)C)c3nc4ccccc4nc3N1c1c(C(C)C)cccc1C(C)C)C2=O.
What is the InChIKey of (2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione?
The InChIKey is ASXKMVUTGYJTGX-FADJLKOXSA-N. The full InChI is InChI=1S/C45H46N4O2/c1-25(2)30-14-12-15-31(26(3)4)40(30)48-39(23-22-35-42(50)34-21-20-29(9)24-36(34)43(35)51)49(41-32(27(5)6)16-13-17-33(41)28(7)8)45-44(48)46-37-18-10-11-19-38(37)47-45/h10-28H,1-9H3/b35-22+.
What are the key properties of (2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione?
(2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione has a molecular weight of 674.89 g/mol, XLogP of 11.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione is sourced from PubChem (CID 170018829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).