7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene

C36H36Br2O — CID 158172587

IUPAC7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene
SMILESCC1(C)CC=C(c2ccccc2)c2cc(Br)ccc21.CC1(C)CCC(O)(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C18H19BrO.C18H17Br/c1-17(2)10-11-18(20,13-6-4-3-5-7-13)16-12-14(19)8-9-15(16)17;1-18(2)11-10-15(13-6-4-3-5-7-13)16-12-14(19)8-9-17(16)18/h3-9,12,20H,10-11H2,1-2H3;3-10,12H,11H2,1-2H3
InChIKeyFXQCUIDVHCJXGP-UHFFFAOYSA-N
MW644.49 g/mol
LogP10.32
Rot. Bonds2

About 7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene

7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene (PubChem CID 158172587) has the molecular formula C36H36Br2O and a molecular weight of 644.49 g/mol. Its IUPAC name is 7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene.

Molecular Properties

Compound Name7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene
PubChem CID158172587
Molecular FormulaC36H36Br2O
Molecular Weight644.49 g/mol
Exact Mass642.11
IUPAC Name7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene
SMILESCC1(C)CC=C(c2ccccc2)c2cc(Br)ccc21.CC1(C)CCC(O)(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C18H19BrO.C18H17Br/c1-17(2)10-11-18(20,13-6-4-3-5-7-13)16-12-14(19)8-9-15(16)17;1-18(2)11-10-15(13-6-4-3-5-7-13)16-12-14(19)8-9-17(16)18/h3-9,12,20H,10-11H2,1-2H3;3-10,12H,11H2,1-2H3
InChIKeyFXQCUIDVHCJXGP-UHFFFAOYSA-N
XLogP10.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.49
LogP ≤ 510.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene?
The IUPAC name of 7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene (CID 158172587) is 7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene.
What is the SMILES notation for 7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene?
The canonical SMILES for 7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene is CC1(C)CC=C(c2ccccc2)c2cc(Br)ccc21.CC1(C)CCC(O)(c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene?
The InChIKey is FXQCUIDVHCJXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO.C18H17Br/c1-17(2)10-11-18(20,13-6-4-3-5-7-13)16-12-14(19)8-9-15(16)17;1-18(2)11-10-15(13-6-4-3-5-7-13)16-12-14(19)8-9-17(16)18/h3-9,12,20H,10-11H2,1-2H3;3-10,12H,11H2,1-2H3.
What are the key properties of 7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene?
7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene has a molecular weight of 644.49 g/mol, XLogP of 10.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4,4-dimethyl-1-phenyl-2,3-dihydronaphthalen-1-ol;6-bromo-1,1-dimethyl-4-phenyl-2H-naphthalene is sourced from PubChem (CID 158172587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).