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

C62H48N4O2 — CID 176592226

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

2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione (PubChem CID 176592226) has the molecular formula C62H48N4O2 and a molecular weight of 881.09 g/mol. Its IUPAC name is 2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione
• PubChem CID: 176592226
• Molecular Formula: C62H48N4O2
• Molecular Weight: 881.09 g/mol
• Exact Mass: 880.38
• IUPAC Name: 2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione
• SMILES: CC(C)c1cccc(C(C)C)c1N1/C(=C\C=C2C(=O)c3ccccc3C2=O)N(c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(-c4ccccc4)cc3)c2)c2nc3ccccc3nc21
• InChI: InChI=1S/C62H48N4O2/c1-39(2)50-22-15-23-51(40(3)4)58(50)66-57(35-34-54-59(67)52-20-11-12-21-53(52)60(54)68)65(61-62(66)64-56-25-14-13-24-55(56)63-61)49-37-47(45-30-26-43(27-31-45)41-16-7-5-8-17-41)36-48(38-49)46-32-28-44(29-33-46)42-18-9-6-10-19-42/h5-40H,1-4H3/b57-35-
• InChIKey: KAKJHGQXSDRKRC-AUKWPBTCSA-N
• XLogP: 15.68
• TPSA: 66.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.09
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione?

The IUPAC name of 2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione (CID 176592226) is 2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione.

What is the SMILES notation for 2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione?

The canonical SMILES for 2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione is CC(C)c1cccc(C(C)C)c1N1/C(=C\C=C2C(=O)c3ccccc3C2=O)N(c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(-c4ccccc4)cc3)c2)c2nc3ccccc3nc21.

What is the InChIKey of 2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione?

The InChIKey is KAKJHGQXSDRKRC-AUKWPBTCSA-N. The full InChI is InChI=1S/C62H48N4O2/c1-39(2)50-22-15-23-51(40(3)4)58(50)66-57(35-34-54-59(67)52-20-11-12-21-53(52)60(54)68)65(61-62(66)64-56-25-14-13-24-55(56)63-61)49-37-47(45-30-26-43(27-31-45)41-16-7-5-8-17-41)36-48(38-49)46-32-28-44(29-33-46)42-18-9-6-10-19-42/h5-40H,1-4H3/b57-35-.

What are the key properties of 2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione?

2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione has a molecular weight of 881.09 g/mol, XLogP of 15.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione is sourced from PubChem (CID 176592226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).