5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol

C28H20Br4O4 — CID 11377642

IUPAC5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
SMILESOc1c2cc(Br)cc1Cc1cc(Br)cc(c1O)Cc1cc(Br)cc(c1O)Cc1cc(Br)cc(c1O)C2
InChIInChI=1S/C28H20Br4O4/c29-21-5-13-1-14-6-22(30)8-16(26(14)34)3-18-10-24(32)12-20(28(18)36)4-19-11-23(31)9-17(27(19)35)2-15(7-21)25(13)33/h5-12,33-36H,1-4H2
InChIKeyBJSALBSZNFZMIL-UHFFFAOYSA-N
MW740.08 g/mol
LogP8.24
Rot. Bonds

About 5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol

5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol (PubChem CID 11377642) has the molecular formula C28H20Br4O4 and a molecular weight of 740.08 g/mol. Its IUPAC name is 5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol.

Molecular Properties

Compound Name5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
PubChem CID11377642
Molecular FormulaC28H20Br4O4
Molecular Weight740.08 g/mol
Exact Mass735.81
IUPAC Name5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
SMILESOc1c2cc(Br)cc1Cc1cc(Br)cc(c1O)Cc1cc(Br)cc(c1O)Cc1cc(Br)cc(c1O)C2
InChIInChI=1S/C28H20Br4O4/c29-21-5-13-1-14-6-22(30)8-16(26(14)34)3-18-10-24(32)12-20(28(18)36)4-19-11-23(31)9-17(27(19)35)2-15(7-21)25(13)33/h5-12,33-36H,1-4H2
InChIKeyBJSALBSZNFZMIL-UHFFFAOYSA-N
XLogP8.24
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.08
LogP ≤ 58.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
The IUPAC name of 5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol (CID 11377642) is 5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol.
What is the SMILES notation for 5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
The canonical SMILES for 5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol is Oc1c2cc(Br)cc1Cc1cc(Br)cc(c1O)Cc1cc(Br)cc(c1O)Cc1cc(Br)cc(c1O)C2.
What is the InChIKey of 5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
The InChIKey is BJSALBSZNFZMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Br4O4/c29-21-5-13-1-14-6-22(30)8-16(26(14)34)3-18-10-24(32)12-20(28(18)36)4-19-11-23(31)9-17(27(19)35)2-15(7-21)25(13)33/h5-12,33-36H,1-4H2.
What are the key properties of 5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol has a molecular weight of 740.08 g/mol, XLogP of 8.24, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetrabromopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol is sourced from PubChem (CID 11377642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).