[4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate

C39H22Br2N2O8 — CID 3092111

IUPAC[4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate
SMILESO=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc(Br)c([N+](=O)[O-])c4)cc3)c3ccccc3-c3ccccc32)cc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C39H22Br2N2O8/c40-33-19-9-23(21-35(33)42(46)47)37(44)50-27-15-11-25(12-16-27)39(31-7-3-1-5-29(31)30-6-2-4-8-32(30)39)26-13-17-28(18-14-26)51-38(45)24-10-20-34(41)36(22-24)43(48)49/h1-22H
InChIKeyIPOAEMPMGSLYKN-UHFFFAOYSA-N
MW806.42 g/mol
LogP9.83
Rot. Bonds8

About [4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate

[4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate (PubChem CID 3092111) has the molecular formula C39H22Br2N2O8 and a molecular weight of 806.42 g/mol. Its IUPAC name is [4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate
PubChem CID3092111
Molecular FormulaC39H22Br2N2O8
Molecular Weight806.42 g/mol
Exact Mass803.97
IUPAC Name[4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate
SMILESO=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc(Br)c([N+](=O)[O-])c4)cc3)c3ccccc3-c3ccccc32)cc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C39H22Br2N2O8/c40-33-19-9-23(21-35(33)42(46)47)37(44)50-27-15-11-25(12-16-27)39(31-7-3-1-5-29(31)30-6-2-4-8-32(30)39)26-13-17-28(18-14-26)51-38(45)24-10-20-34(41)36(22-24)43(48)49/h1-22H
InChIKeyIPOAEMPMGSLYKN-UHFFFAOYSA-N
XLogP9.83
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.42
LogP ≤ 59.83
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate
CID 89226172
[4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate
CID 3092103
[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
CID 3091653
(4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate
CID 2831660
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate
CID 21349038
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate
CID 58943087
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate
CID 59331100
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
[4-[9-[4-(2-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 2-fluorobenzoate
CID 4034550
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
(4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate
CID 7961821
[4-[9-(4-benzoyloxyphenyl)fluoren-9-yl]phenyl] 4-[9-(4-acetylphenyl)fluoren-9-yl]benzoate;[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] acetate
CID 91347944

Frequently Asked Questions

What is the IUPAC name of [4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate (CID 3092111) is [4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate is O=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc(Br)c([N+](=O)[O-])c4)cc3)c3ccccc3-c3ccccc32)cc1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate?
The InChIKey is IPOAEMPMGSLYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22Br2N2O8/c40-33-19-9-23(21-35(33)42(46)47)37(44)50-27-15-11-25(12-16-27)39(31-7-3-1-5-29(31)30-6-2-4-8-32(30)39)26-13-17-28(18-14-26)51-38(45)24-10-20-34(41)36(22-24)43(48)49/h1-22H.
What are the key properties of [4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate?
[4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate has a molecular weight of 806.42 g/mol, XLogP of 9.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 3092111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).