4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene]

C27H20Br2O2 — CID 67717159

IUPAC4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene]
SMILESCOc1ccc(Br)c2c1C1(c3ccccc3-2)c2c(OC)ccc(Br)c2C2C=CC=CC21
InChIInChI=1S/C27H20Br2O2/c1-30-21-13-11-19(28)23-15-7-3-5-9-17(15)27(25(21)23)18-10-6-4-8-16(18)24-20(29)12-14-22(31-2)26(24)27/h3-15,17H,1-2H3
InChIKeyKIXAXEPYXZOVIS-UHFFFAOYSA-N
MW536.26 g/mol
LogP7.38
Rot. Bonds2

About 4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene]

4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene] (PubChem CID 67717159) has the molecular formula C27H20Br2O2 and a molecular weight of 536.26 g/mol. Its IUPAC name is 4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene].

Molecular Properties

Compound Name4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene]
PubChem CID67717159
Molecular FormulaC27H20Br2O2
Molecular Weight536.26 g/mol
Exact Mass533.98
IUPAC Name4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene]
SMILESCOc1ccc(Br)c2c1C1(c3ccccc3-2)c2c(OC)ccc(Br)c2C2C=CC=CC21
InChIInChI=1S/C27H20Br2O2/c1-30-21-13-11-19(28)23-15-7-3-5-9-17(15)27(25(21)23)18-10-6-4-8-16(18)24-20(29)12-14-22(31-2)26(24)27/h3-15,17H,1-2H3
InChIKeyKIXAXEPYXZOVIS-UHFFFAOYSA-N
XLogP7.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.26
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene]?
The IUPAC name of 4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene] (CID 67717159) is 4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene].
What is the SMILES notation for 4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene]?
The canonical SMILES for 4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene] is COc1ccc(Br)c2c1C1(c3ccccc3-2)c2c(OC)ccc(Br)c2C2C=CC=CC21.
What is the InChIKey of 4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene]?
The InChIKey is KIXAXEPYXZOVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Br2O2/c1-30-21-13-11-19(28)23-15-7-3-5-9-17(15)27(25(21)23)18-10-6-4-8-16(18)24-20(29)12-14-22(31-2)26(24)27/h3-15,17H,1-2H3.
What are the key properties of 4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene]?
4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene] has a molecular weight of 536.26 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4',5-dibromo-1',8-dimethoxyspiro[4a,9a-dihydrofluorene-9,9'-fluorene] is sourced from PubChem (CID 67717159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).