6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene

C28H20Br2O — CID 118312632

IUPAC6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene
SMILESCc1ccc(C2c3c(ccc4ccc(Br)cc34)OC3C=Cc4ccc(Br)cc4C32)cc1
InChIInChI=1S/C28H20Br2O/c1-16-2-4-19(5-3-16)26-27-22-14-20(29)10-6-17(22)8-12-24(27)31-25-13-9-18-7-11-21(30)15-23(18)28(25)26/h2-15,24,26-27H,1H3
InChIKeySGUZFRJRVIDGSC-UHFFFAOYSA-N
MW532.28 g/mol
LogP8.38
Rot. Bonds1

About 6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene

6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene (PubChem CID 118312632) has the molecular formula C28H20Br2O and a molecular weight of 532.28 g/mol. Its IUPAC name is 6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene.

Molecular Properties

Compound Name6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene
PubChem CID118312632
Molecular FormulaC28H20Br2O
Molecular Weight532.28 g/mol
Exact Mass529.99
IUPAC Name6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene
SMILESCc1ccc(C2c3c(ccc4ccc(Br)cc34)OC3C=Cc4ccc(Br)cc4C32)cc1
InChIInChI=1S/C28H20Br2O/c1-16-2-4-19(5-3-16)26-27-22-14-20(29)10-6-17(22)8-12-24(27)31-25-13-9-18-7-11-21(30)15-23(18)28(25)26/h2-15,24,26-27H,1H3
InChIKeySGUZFRJRVIDGSC-UHFFFAOYSA-N
XLogP8.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.28
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene?
The IUPAC name of 6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene (CID 118312632) is 6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene.
What is the SMILES notation for 6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene?
The canonical SMILES for 6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene is Cc1ccc(C2c3c(ccc4ccc(Br)cc34)OC3C=Cc4ccc(Br)cc4C32)cc1.
What is the InChIKey of 6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene?
The InChIKey is SGUZFRJRVIDGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Br2O/c1-16-2-4-19(5-3-16)26-27-22-14-20(29)10-6-17(22)8-12-24(27)31-25-13-9-18-7-11-21(30)15-23(18)28(25)26/h2-15,24,26-27H,1H3.
What are the key properties of 6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene?
6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene has a molecular weight of 532.28 g/mol, XLogP of 8.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-dibromo-2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4(9),5,7,10,15,17(22),18,20-nonaene is sourced from PubChem (CID 118312632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).