1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione

C35H28N2O7 — CID 6454485

IUPAC1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
SMILESCC1(C)CC(C)(c2ccc(N)cc2)c2ccc(N)cc21.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C18H22N2.C17H6O7/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)15-9-8-14(20)10-16(15)17;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h4-10H,11,19-20H2,1-3H3;1-6H
InChIKeyCDTDIQLZIBORMV-UHFFFAOYSA-N
MW588.62 g/mol
LogP5.38
Rot. Bonds3

About 1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione

1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione (PubChem CID 6454485) has the molecular formula C35H28N2O7 and a molecular weight of 588.62 g/mol. Its IUPAC name is 1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
PubChem CID6454485
Molecular FormulaC35H28N2O7
Molecular Weight588.62 g/mol
Exact Mass588.19
IUPAC Name1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
SMILESCC1(C)CC(C)(c2ccc(N)cc2)c2ccc(N)cc21.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C18H22N2.C17H6O7/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)15-9-8-14(20)10-16(15)17;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h4-10H,11,19-20H2,1-3H3;1-6H
InChIKeyCDTDIQLZIBORMV-UHFFFAOYSA-N
XLogP5.38
TPSA155.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione?
The IUPAC name of 1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione (CID 6454485) is 1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione is CC1(C)CC(C)(c2ccc(N)cc2)c2ccc(N)cc21.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione?
The InChIKey is CDTDIQLZIBORMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2.C17H6O7/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)15-9-8-14(20)10-16(15)17;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h4-10H,11,19-20H2,1-3H3;1-6H.
What are the key properties of 1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione?
1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione has a molecular weight of 588.62 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-1,3,3-trimethyl-2H-inden-5-amine;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 6454485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).