6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]

C26H23BrO2 — CID 19084095

IUPAC6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]
SMILESCCCCCC1=Cc2cc(Br)ccc2OC12C=Cc1c(ccc3ccccc13)O2
InChIInChI=1S/C26H23BrO2/c1-2-3-4-8-20-16-19-17-21(27)11-13-24(19)28-26(20)15-14-23-22-9-6-5-7-18(22)10-12-25(23)29-26/h5-7,9-17H,2-4,8H2,1H3
InChIKeyNFWIDWHRWWLZQF-UHFFFAOYSA-N
MW447.37 g/mol
LogP7.76
Rot. Bonds4

About 6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]

6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene] (PubChem CID 19084095) has the molecular formula C26H23BrO2 and a molecular weight of 447.37 g/mol. Its IUPAC name is 6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene].

Molecular Properties

Compound Name6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]
PubChem CID19084095
Molecular FormulaC26H23BrO2
Molecular Weight447.37 g/mol
Exact Mass446.09
IUPAC Name6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]
SMILESCCCCCC1=Cc2cc(Br)ccc2OC12C=Cc1c(ccc3ccccc13)O2
InChIInChI=1S/C26H23BrO2/c1-2-3-4-8-20-16-19-17-21(27)11-13-24(19)28-26(20)15-14-23-22-9-6-5-7-18(22)10-12-25(23)29-26/h5-7,9-17H,2-4,8H2,1H3
InChIKeyNFWIDWHRWWLZQF-UHFFFAOYSA-N
XLogP7.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]
CID 19083852
3-methyl-3-phenylbenzo[f]chromene
CID 10849806
2-(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)nonadecanoic acid
CID 71216292
9,9-dimethylspiro[anthracene-10,3'-benzo[f]chromene]
CID 22084982
heptane;phenanthrene
CID 157482146
[(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate
CID 98524912
6,13-dibromo-2-tetracosylpentacene
CID 162372248
1-(7-bromonaphthalen-1-yl)hexan-1-ol
CID 102243585
3-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)benzo[f]chromene
CID 18916131
3-ethylspiro[1,3-benzoselenazole-2,3'-benzo[f]chromene]
CID 19084314
1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-benzo[f]indole]
CID 3740164
5-bromo-3-pentyl-2-phenyl-1H-indole
CID 68813934

Frequently Asked Questions

What is the IUPAC name of 6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]?
The IUPAC name of 6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene] (CID 19084095) is 6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene].
What is the SMILES notation for 6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]?
The canonical SMILES for 6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene] is CCCCCC1=Cc2cc(Br)ccc2OC12C=Cc1c(ccc3ccccc13)O2.
What is the InChIKey of 6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]?
The InChIKey is NFWIDWHRWWLZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrO2/c1-2-3-4-8-20-16-19-17-21(27)11-13-24(19)28-26(20)15-14-23-22-9-6-5-7-18(22)10-12-25(23)29-26/h5-7,9-17H,2-4,8H2,1H3.
What are the key properties of 6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]?
6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene] has a molecular weight of 447.37 g/mol, XLogP of 7.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-bromo-3'-pentylspiro[benzo[f]chromene-3,2'-chromene] is sourced from PubChem (CID 19084095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).