2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene]

C29H22Br2O4 — CID 71605790

IUPAC2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene]
SMILESCOc1cc2c(cc1OC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(OC)c(OC)cc1-2
InChIInChI=1S/C29H22Br2O4/c1-32-25-11-19-20-12-26(33-2)28(35-4)14-24(20)29(23(19)13-27(25)34-3)21-9-15(30)5-7-17(21)18-8-6-16(31)10-22(18)29/h5-14H,1-4H3
InChIKeyDIIPJRITUKACIG-UHFFFAOYSA-N
MW594.30 g/mol
LogP7.59
Rot. Bonds4

About 2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene]

2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene] (PubChem CID 71605790) has the molecular formula C29H22Br2O4 and a molecular weight of 594.30 g/mol. Its IUPAC name is 2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene]
PubChem CID71605790
Molecular FormulaC29H22Br2O4
Molecular Weight594.30 g/mol
Exact Mass591.99
IUPAC Name2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene]
SMILESCOc1cc2c(cc1OC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(OC)c(OC)cc1-2
InChIInChI=1S/C29H22Br2O4/c1-32-25-11-19-20-12-26(33-2)28(35-4)14-24(20)29(23(19)13-27(25)34-3)21-9-15(30)5-7-17(21)18-8-6-16(31)10-22(18)29/h5-14H,1-4H3
InChIKeyDIIPJRITUKACIG-UHFFFAOYSA-N
XLogP7.59
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.30
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene]?
The IUPAC name of 2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene] (CID 71605790) is 2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene].
What is the SMILES notation for 2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene]?
The canonical SMILES for 2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene] is COc1cc2c(cc1OC)C1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(OC)c(OC)cc1-2.
What is the InChIKey of 2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene]?
The InChIKey is DIIPJRITUKACIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Br2O4/c1-32-25-11-19-20-12-26(33-2)28(35-4)14-24(20)29(23(19)13-27(25)34-3)21-9-15(30)5-7-17(21)18-8-6-16(31)10-22(18)29/h5-14H,1-4H3.
What are the key properties of 2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene]?
2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene] has a molecular weight of 594.30 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dibromo-2,3,6,7-tetramethoxy-9,9'-spirobi[fluorene] is sourced from PubChem (CID 71605790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).