2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione

C45H28O4 — CID 170366098

About 2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione

2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione (PubChem CID 170366098) has the molecular formula C45H28O4 and a molecular weight of 632.72 g/mol. Its IUPAC name is 2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione
• PubChem CID: 170366098
• Molecular Formula: C45H28O4
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.20
• IUPAC Name: 2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione
• SMILES: CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)ccc2-c2ccc(-c3ccc4cc(C=C5C(=O)c6ccccc6C5=O)ccc4c3)cc21
• InChI: InChI=1S/C45H28O4/c1-45(2)39-22-26(21-38-43(48)35-9-5-6-10-36(35)44(38)49)12-17-31(39)32-18-16-30(24-40(32)45)29-15-14-27-19-25(11-13-28(27)23-29)20-37-41(46)33-7-3-4-8-34(33)42(37)47/h3-24H,1-2H3
• InChIKey: SHMGZSWYLKOWNC-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 68.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione (CID 170366098) is 2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione is CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)ccc2-c2ccc(-c3ccc4cc(C=C5C(=O)c6ccccc6C5=O)ccc4c3)cc21.

What is the InChIKey of 2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione?

The InChIKey is SHMGZSWYLKOWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28O4/c1-45(2)39-22-26(21-38-43(48)35-9-5-6-10-36(35)44(38)49)12-17-31(39)32-18-16-30(24-40(32)45)29-15-14-27-19-25(11-13-28(27)23-29)20-37-41(46)33-7-3-4-8-34(33)42(37)47/h3-24H,1-2H3.

What are the key properties of 2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione?

2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 632.72 g/mol, XLogP of 9.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 170366098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).