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

C67H58N4O2 — CID 176592260

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

2-[(2E)-2-[3-[2,6-bis(2,5-dimethyl-4-phenylphenyl)-4-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione (PubChem CID 176592260) has the molecular formula C67H58N4O2 and a molecular weight of 951.23 g/mol. Its IUPAC name is 2-[(2E)-2-[3-[2,6-bis(2,5-dimethyl-4-phenylphenyl)-4-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2E)-2-[3-[2,6-bis(2,5-dimethyl-4-phenylphenyl)-4-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione
• PubChem CID: 176592260
• Molecular Formula: C67H58N4O2
• Molecular Weight: 951.23 g/mol
• Exact Mass: 950.46
• IUPAC Name: 2-[(2E)-2-[3-[2,6-bis(2,5-dimethyl-4-phenylphenyl)-4-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione
• SMILES: Cc1cc(-c2cc(C)c(-c3ccccc3)cc2C)c(N2/C(=C/C=C3C(=O)c4ccccc4C3=O)N(c3c(C(C)C)cccc3C(C)C)c3nc4ccccc4nc32)c(-c2cc(C)c(-c3ccccc3)cc2C)c1
• InChI: InChI=1S/C67H58N4O2/c1-39(2)48-27-20-28-49(40(3)4)62(48)70-61(32-31-52-64(72)50-25-16-17-26-51(50)65(52)73)71(67-66(70)68-59-29-18-19-30-60(59)69-67)63-57(55-37-42(6)53(35-44(55)8)46-21-12-10-13-22-46)33-41(5)34-58(63)56-38-43(7)54(36-45(56)9)47-23-14-11-15-24-47/h10-40H,1-9H3/b61-32+
• InChIKey: CNVIJIUKRLIJES-VAADJEGISA-N
• XLogP: 17.22
• TPSA: 66.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.23
LogP ≤ 5	17.22
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-[(2E)-2-[3-[2,6-bis(2,5-dimethyl-4-phenylphenyl)-4-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione?

The IUPAC name of 2-[(2E)-2-[3-[2,6-bis(2,5-dimethyl-4-phenylphenyl)-4-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione (CID 176592260) is 2-[(2E)-2-[3-[2,6-bis(2,5-dimethyl-4-phenylphenyl)-4-methylphenyl]-1-[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-[(2E)-2-[3-[2,6-bis(2,5-dimethyl-4-phenylphenyl)-4-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione?

The canonical SMILES for 2-[(2E)-2-[3-[2,6-bis(2,5-dimethyl-4-phenylphenyl)-4-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione is Cc1cc(-c2cc(C)c(-c3ccccc3)cc2C)c(N2/C(=C/C=C3C(=O)c4ccccc4C3=O)N(c3c(C(C)C)cccc3C(C)C)c3nc4ccccc4nc32)c(-c2cc(C)c(-c3ccccc3)cc2C)c1.

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

The InChIKey is CNVIJIUKRLIJES-VAADJEGISA-N. The full InChI is InChI=1S/C67H58N4O2/c1-39(2)48-27-20-28-49(40(3)4)62(48)70-61(32-31-52-64(72)50-25-16-17-26-51(50)65(52)73)71(67-66(70)68-59-29-18-19-30-60(59)69-67)63-57(55-37-42(6)53(35-44(55)8)46-21-12-10-13-22-46)33-41(5)34-58(63)56-38-43(7)54(36-45(56)9)47-23-14-11-15-24-47/h10-40H,1-9H3/b61-32+.

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

2-[(2E)-2-[3-[2,6-bis(2,5-dimethyl-4-phenylphenyl)-4-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione has a molecular weight of 951.23 g/mol, XLogP of 17.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[3-[2,6-bis(2,5-dimethyl-4-phenylphenyl)-4-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione is sourced from PubChem (CID 176592260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).