2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione

C56H36N2O4 — CID 20617859

About 2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione

2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione (PubChem CID 20617859) has the molecular formula C56H36N2O4 and a molecular weight of 800.91 g/mol. Its IUPAC name is 2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione
• PubChem CID: 20617859
• Molecular Formula: C56H36N2O4
• Molecular Weight: 800.91 g/mol
• Exact Mass: 800.27
• IUPAC Name: 2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione
• SMILES: O=C1C(=Cc2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(C=C6C(=O)c7ccccc7C6=O)cc5)cc4)cc3)cc2)C(=O)c2ccccc21
• InChI: InChI=1S/C56H36N2O4/c59-53-47-15-7-8-16-48(47)54(60)51(53)35-37-19-27-43(28-20-37)57(41-11-3-1-4-12-41)45-31-23-39(24-32-45)40-25-33-46(34-26-40)58(42-13-5-2-6-14-42)44-29-21-38(22-30-44)36-52-55(61)49-17-9-10-18-50(49)56(52)62/h1-36H
• InChIKey: XQQSMRJBSTXGBE-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 74.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.91
LogP ≤ 5	13.22
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-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione (CID 20617859) is 2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(C=C6C(=O)c7ccccc7C6=O)cc5)cc4)cc3)cc2)C(=O)c2ccccc21.

What is the InChIKey of 2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione?

The InChIKey is XQQSMRJBSTXGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2O4/c59-53-47-15-7-8-16-48(47)54(60)51(53)35-37-19-27-43(28-20-37)57(41-11-3-1-4-12-41)45-31-23-39(24-32-45)40-25-33-46(34-26-40)58(42-13-5-2-6-14-42)44-29-21-38(22-30-44)36-52-55(61)49-17-9-10-18-50(49)56(52)62/h1-36H.

What are the key properties of 2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione?

2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione has a molecular weight of 800.91 g/mol, XLogP of 13.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 20617859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).