2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane

C25H20Br2O2 — CID 23180364

IUPAC2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane
SMILESBrc1ccc2cc(CC3(Cc4ccc5cc(Br)ccc5c4)OCCO3)ccc2c1
InChIInChI=1S/C25H20Br2O2/c26-23-7-5-19-11-17(1-3-21(19)13-23)15-25(28-9-10-29-25)16-18-2-4-22-14-24(27)8-6-20(22)12-18/h1-8,11-14H,9-10,15-16H2
InChIKeyYDALFRVPNURTPO-UHFFFAOYSA-N
MW512.24 g/mol
LogP7.05
Rot. Bonds4

About 2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane

2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane (PubChem CID 23180364) has the molecular formula C25H20Br2O2 and a molecular weight of 512.24 g/mol. Its IUPAC name is 2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane.

Molecular Properties

Compound Name2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane
PubChem CID23180364
Molecular FormulaC25H20Br2O2
Molecular Weight512.24 g/mol
Exact Mass509.98
IUPAC Name2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane
SMILESBrc1ccc2cc(CC3(Cc4ccc5cc(Br)ccc5c4)OCCO3)ccc2c1
InChIInChI=1S/C25H20Br2O2/c26-23-7-5-19-11-17(1-3-21(19)13-23)15-25(28-9-10-29-25)16-18-2-4-22-14-24(27)8-6-20(22)12-18/h1-8,11-14H,9-10,15-16H2
InChIKeyYDALFRVPNURTPO-UHFFFAOYSA-N
XLogP7.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.24
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(9-Bromophenanthren-3-yl)-2-methyl-1,3-dioxolane
CID 134842225
2-Bromo-6-[(6-bromonaphthalen-2-yl)methoxymethyl]naphthalene
CID 170843154
2-(6-Bromonaphthalen-2-yl)-2-methyl-1,3-dioxolane
CID 13687908
(4'aS,8'aR)-3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]
CID 20808477
3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]
CID 22383417
2-(1-Bromonaphthalen-2-yl)-2-phenyl-1,3-dioxolane
CID 23016039
(4aS)-4a-benzyl-7-bromospiro[1,3,4,9-tetrahydrophenanthrene-2,2'-1,3-dioxolane]
CID 57720821
2-(6-Bromo-2-naphthalenyl)-1,3-dioxolane
CID 58876177
7-Bromo-1-[(4-ethylphenyl)methyl]-6-[(1-methoxy-1-methylethoxy)methyl]-naphthalene
CID 59488769
8-(4-Bromo-2,3,5-trimethylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene
CID 59929168
(4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]
CID 66975527
1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]
CID 67263281

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane?
The IUPAC name of 2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane (CID 23180364) is 2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane.
What is the SMILES notation for 2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane?
The canonical SMILES for 2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane is Brc1ccc2cc(CC3(Cc4ccc5cc(Br)ccc5c4)OCCO3)ccc2c1.
What is the InChIKey of 2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane?
The InChIKey is YDALFRVPNURTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br2O2/c26-23-7-5-19-11-17(1-3-21(19)13-23)15-25(28-9-10-29-25)16-18-2-4-22-14-24(27)8-6-20(22)12-18/h1-8,11-14H,9-10,15-16H2.
What are the key properties of 2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane?
2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane has a molecular weight of 512.24 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane is sourced from PubChem (CID 23180364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).