5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione

C41H24N4O8 — CID 17018691

IUPAC5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)cc1
InChIInChI=1S/C41H24N4O8/c46-37-33-21-19-31(44(50)51)23-35(33)39(48)42(37)29-15-11-27(12-16-29)41(25-7-3-1-4-8-25,26-9-5-2-6-10-26)28-13-17-30(18-14-28)43-38(47)34-22-20-32(45(52)53)24-36(34)40(43)49/h1-24H
InChIKeyLEVVVJQFSINOOS-UHFFFAOYSA-N
MW700.66 g/mol
LogP7.49
Rot. Bonds8

About 5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione

5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione (PubChem CID 17018691) has the molecular formula C41H24N4O8 and a molecular weight of 700.66 g/mol. Its IUPAC name is 5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
PubChem CID17018691
Molecular FormulaC41H24N4O8
Molecular Weight700.66 g/mol
Exact Mass700.16
IUPAC Name5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)cc1
InChIInChI=1S/C41H24N4O8/c46-37-33-21-19-31(44(50)51)23-35(33)39(48)42(37)29-15-11-27(12-16-29)41(25-7-3-1-4-8-25,26-9-5-2-6-10-26)28-13-17-30(18-14-28)43-38(47)34-22-20-32(45(52)53)24-36(34)40(43)49/h1-24H
InChIKeyLEVVVJQFSINOOS-UHFFFAOYSA-N
XLogP7.49
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.66
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
CID 71321548
5-nitro-2-(4-propylphenyl)isoindole-1,3-dione
CID 67045729
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
2-(7-nitro-9H-fluoren-2-yl)isoindole-1,3-dione
CID 3874335
2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 3351477
5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 3108370
2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione
CID 3098445
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
CID 4184601

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione (CID 17018691) is 5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)cc1.
What is the InChIKey of 5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione?
The InChIKey is LEVVVJQFSINOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4O8/c46-37-33-21-19-31(44(50)51)23-35(33)39(48)42(37)29-15-11-27(12-16-29)41(25-7-3-1-4-8-25,26-9-5-2-6-10-26)28-13-17-30(18-14-28)43-38(47)34-22-20-32(45(52)53)24-36(34)40(43)49/h1-24H.
What are the key properties of 5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione?
5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione has a molecular weight of 700.66 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 17018691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).