(6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione

C45H47N5O2 — CID 176597155

About (6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione

(6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione (PubChem CID 176597155) has the molecular formula C45H47N5O2 and a molecular weight of 689.90 g/mol. Its IUPAC name is (6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione.

Molecular Properties

• Compound Name: (6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione
• PubChem CID: 176597155
• Molecular Formula: C45H47N5O2
• Molecular Weight: 689.90 g/mol
• Exact Mass: 689.37
• IUPAC Name: (6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione
• SMILES: Cc1cc2nc3c(nc2cc1C)N(c1c(C(C)C)cccc1C(C)C)C(=C/C=C1\C(=O)c2ccncc2C1=O)N3c1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C45H47N5O2/c1-24(2)30-13-11-14-31(25(3)4)40(30)49-39(18-17-35-42(51)34-19-20-46-23-36(34)43(35)52)50(41-32(26(5)6)15-12-16-33(41)27(7)8)45-44(49)47-37-21-28(9)29(10)22-38(37)48-45/h11-27H,1-10H3/b35-17+
• InChIKey: MEVMYYIASKGXKZ-XJECJHNESA-N
• XLogP: 11.27
• TPSA: 79.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.90
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione?

The IUPAC name of (6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione (CID 176597155) is (6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione.

What is the SMILES notation for (6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione?

The canonical SMILES for (6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione is Cc1cc2nc3c(nc2cc1C)N(c1c(C(C)C)cccc1C(C)C)C(=C/C=C1\C(=O)c2ccncc2C1=O)N3c1c(C(C)C)cccc1C(C)C.

What is the InChIKey of (6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione?

The InChIKey is MEVMYYIASKGXKZ-XJECJHNESA-N. The full InChI is InChI=1S/C45H47N5O2/c1-24(2)30-13-11-14-31(25(3)4)40(30)49-39(18-17-35-42(51)34-19-20-46-23-36(34)43(35)52)50(41-32(26(5)6)15-12-16-33(41)27(7)8)45-44(49)47-37-21-28(9)29(10)22-38(37)48-45/h11-27H,1-10H3/b35-17+.

What are the key properties of (6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione?

(6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione has a molecular weight of 689.90 g/mol, XLogP of 11.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione is sourced from PubChem (CID 176597155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).