7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene]

C25H23Br — CID 166957248

IUPAC7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene]
SMILESBrC1=CC2=C(CC1)C1CCC=CC1C21c2ccccc2C2C=CC=CC21
InChIInChI=1S/C25H23Br/c26-16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25/h1-2,4-8,10-12,15,17,19,21,23H,3,9,13-14H2
InChIKeyUEGVIGARVNNQGS-UHFFFAOYSA-N
MW403.36 g/mol
LogP6.73
Rot. Bonds

About 7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene]

7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene] (PubChem CID 166957248) has the molecular formula C25H23Br and a molecular weight of 403.36 g/mol. Its IUPAC name is 7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene].

Molecular Properties

Compound Name7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene]
PubChem CID166957248
Molecular FormulaC25H23Br
Molecular Weight403.36 g/mol
Exact Mass402.10
IUPAC Name7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene]
SMILESBrC1=CC2=C(CC1)C1CCC=CC1C21c2ccccc2C2C=CC=CC21
InChIInChI=1S/C25H23Br/c26-16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25/h1-2,4-8,10-12,15,17,19,21,23H,3,9,13-14H2
InChIKeyUEGVIGARVNNQGS-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene]?
The IUPAC name of 7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene] (CID 166957248) is 7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene].
What is the SMILES notation for 7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene]?
The canonical SMILES for 7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene] is BrC1=CC2=C(CC1)C1CCC=CC1C21c2ccccc2C2C=CC=CC21.
What is the InChIKey of 7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene]?
The InChIKey is UEGVIGARVNNQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br/c26-16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25/h1-2,4-8,10-12,15,17,19,21,23H,3,9,13-14H2.
What are the key properties of 7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene]?
7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene] has a molecular weight of 403.36 g/mol, XLogP of 6.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromospiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene] is sourced from PubChem (CID 166957248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).