2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran]

C32H18BrNO7 — CID 3098555

IUPAC—
SMILESO=C1c2ccccc2C(=O)C12OC(c1ccc(Br)cc1)C1(C(=O)c3ccccc3C1=O)C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H18BrNO7/c33-19-13-9-18(10-14-19)30-31(26(35)21-5-1-2-6-22(21)27(31)36)25(17-11-15-20(16-12-17)34(39)40)32(41-30)28(37)23-7-3-4-8-24(23)29(32)38/h1-16,25,30H
InChIKeyFCJROCZUCQIXKW-UHFFFAOYSA-N
MW608.40 g/mol
LogP6.10
Rot. Bonds3

About 2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran]

2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran] (PubChem CID 3098555) has the molecular formula C32H18BrNO7 and a molecular weight of 608.40 g/mol.

Molecular Properties

Compound Name2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran]
PubChem CID3098555
Molecular FormulaC32H18BrNO7
Molecular Weight608.40 g/mol
Exact Mass607.03
IUPAC Name—
SMILESO=C1c2ccccc2C(=O)C12OC(c1ccc(Br)cc1)C1(C(=O)c3ccccc3C1=O)C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H18BrNO7/c33-19-13-9-18(10-14-19)30-31(26(35)21-5-1-2-6-22(21)27(31)36)25(17-11-15-20(16-12-17)34(39)40)32(41-30)28(37)23-7-3-4-8-24(23)29(32)38/h1-16,25,30H
InChIKeyFCJROCZUCQIXKW-UHFFFAOYSA-N
XLogP6.10
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.40
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 1401439
CID 1401439
CID 1023239
CID 1023239
CID 1081881
CID 1081881
CID 7104414
CID 7104414
CID 1081876
CID 1081876
CID 163100940
CID 163100940
CID 1358426
CID 1358426
5'-(4-Chlorophenyl)-3'-(4-fluorophenyl)dispiro[indene-2,2'-furan-4',2''-indene]-1,1'',3,3''-tetrone
CID 2862492
CID 163156349
CID 163156349
(1R,3aS,6aS)-1-(4-bromophenyl)-5-(3-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7108140
3',5'-Bis(4-nitrophenyl)-1'-phenyldispiro[indene-2,2'-pyrrolidine-4',2''-indene]-1,1'',3,3''-tetrone
CID 3096503
(1S,3aR,6aS)-1-(3-bromophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 92905075

Frequently Asked Questions

What is the IUPAC name of 2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran]?
The IUPAC name of 2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran] (CID 3098555) is not available.
What is the SMILES notation for 2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran]?
The canonical SMILES for 2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran] is O=C1c2ccccc2C(=O)C12OC(c1ccc(Br)cc1)C1(C(=O)c3ccccc3C1=O)C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran]?
The InChIKey is FCJROCZUCQIXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18BrNO7/c33-19-13-9-18(10-14-19)30-31(26(35)21-5-1-2-6-22(21)27(31)36)25(17-11-15-20(16-12-17)34(39)40)32(41-30)28(37)23-7-3-4-8-24(23)29(32)38/h1-16,25,30H.
What are the key properties of 2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran]?
2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran] has a molecular weight of 608.40 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran] is sourced from PubChem (CID 3098555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).