1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene]

C62H40BBrN2O8 — CID 157178367

IUPAC1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene]
SMILESBrc1cccc2c1C1(c3ccccc3Oc3ccccc31)c1ccccc1-2.O=[N+]([O-])c1ccccc1-c1cccc2c1C1(c3ccccc3Oc3ccccc31)c1ccccc1-2.O=[N+]([O-])c1ccccc1B(O)O
InChIInChI=1S/C31H19NO3.C25H15BrO.C6H6BNO4/c33-32(34)27-17-6-2-11-21(27)23-13-9-12-22-20-10-1-3-14-24(20)31(30(22)23)25-15-4-7-18-28(25)35-29-19-8-5-16-26(29)31;26-21-13-7-9-17-16-8-1-2-10-18(16)25(24(17)21)19-11-3-5-14-22(19)27-23-15-6-4-12-20(23)25;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-19H;1-15H;1-4,9-10H
InChIKeyAOHATYQXTAHKJU-UHFFFAOYSA-N
MW1031.72 g/mol
LogP13.92
Rot. Bonds4

About 1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene]

1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene] (PubChem CID 157178367) has the molecular formula C62H40BBrN2O8 and a molecular weight of 1031.72 g/mol. Its IUPAC name is 1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene].

Molecular Properties

Compound Name1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene]
PubChem CID157178367
Molecular FormulaC62H40BBrN2O8
Molecular Weight1031.72 g/mol
Exact Mass1030.21
IUPAC Name1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene]
SMILESBrc1cccc2c1C1(c3ccccc3Oc3ccccc31)c1ccccc1-2.O=[N+]([O-])c1ccccc1-c1cccc2c1C1(c3ccccc3Oc3ccccc31)c1ccccc1-2.O=[N+]([O-])c1ccccc1B(O)O
InChIInChI=1S/C31H19NO3.C25H15BrO.C6H6BNO4/c33-32(34)27-17-6-2-11-21(27)23-13-9-12-22-20-10-1-3-14-24(20)31(30(22)23)25-15-4-7-18-28(25)35-29-19-8-5-16-26(29)31;26-21-13-7-9-17-16-8-1-2-10-18(16)25(24(17)21)19-11-3-5-14-22(19)27-23-15-6-4-12-20(23)25;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-19H;1-15H;1-4,9-10H
InChIKeyAOHATYQXTAHKJU-UHFFFAOYSA-N
XLogP13.92
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.72
LogP ≤ 513.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene]?
The IUPAC name of 1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene] (CID 157178367) is 1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene].
What is the SMILES notation for 1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene]?
The canonical SMILES for 1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene] is Brc1cccc2c1C1(c3ccccc3Oc3ccccc31)c1ccccc1-2.O=[N+]([O-])c1ccccc1-c1cccc2c1C1(c3ccccc3Oc3ccccc31)c1ccccc1-2.O=[N+]([O-])c1ccccc1B(O)O.
What is the InChIKey of 1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene]?
The InChIKey is AOHATYQXTAHKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19NO3.C25H15BrO.C6H6BNO4/c33-32(34)27-17-6-2-11-21(27)23-13-9-12-22-20-10-1-3-14-24(20)31(30(22)23)25-15-4-7-18-28(25)35-29-19-8-5-16-26(29)31;26-21-13-7-9-17-16-8-1-2-10-18(16)25(24(17)21)19-11-3-5-14-22(19)27-23-15-6-4-12-20(23)25;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-19H;1-15H;1-4,9-10H.
What are the key properties of 1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene]?
1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene] has a molecular weight of 1031.72 g/mol, XLogP of 13.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene] is sourced from PubChem (CID 157178367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).