[3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone

C38H34Br2O4 — CID 46192040

IUPAC[3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESO=C(c1ccc2c(c1)CCCC2)C1OC(c2ccc(Br)cc2)C(C(=O)c2ccc3c(c2)CCCC3)OC1c1ccc(Br)cc1
InChIInChI=1S/C38H34Br2O4/c39-31-17-13-25(14-18-31)35-37(33(41)29-11-9-23-5-1-3-7-27(23)21-29)43-36(26-15-19-32(40)20-16-26)38(44-35)34(42)30-12-10-24-6-2-4-8-28(24)22-30/h9-22,35-38H,1-8H2
InChIKeyNGNZTKKVMDYOFQ-UHFFFAOYSA-N
MW714.49 g/mol
LogP9.30
Rot. Bonds6

About [3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone

[3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone (PubChem CID 46192040) has the molecular formula C38H34Br2O4 and a molecular weight of 714.49 g/mol. Its IUPAC name is [3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
PubChem CID46192040
Molecular FormulaC38H34Br2O4
Molecular Weight714.49 g/mol
Exact Mass712.08
IUPAC Name[3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESO=C(c1ccc2c(c1)CCCC2)C1OC(c2ccc(Br)cc2)C(C(=O)c2ccc3c(c2)CCCC3)OC1c1ccc(Br)cc1
InChIInChI=1S/C38H34Br2O4/c39-31-17-13-25(14-18-31)35-37(33(41)29-11-9-23-5-1-3-7-27(23)21-29)43-36(26-15-19-32(40)20-16-26)38(44-35)34(42)30-12-10-24-6-2-4-8-28(24)22-30/h9-22,35-38H,1-8H2
InChIKeyNGNZTKKVMDYOFQ-UHFFFAOYSA-N
XLogP9.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.49
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The IUPAC name of [3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone (CID 46192040) is [3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone.
What is the SMILES notation for [3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The canonical SMILES for [3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone is O=C(c1ccc2c(c1)CCCC2)C1OC(c2ccc(Br)cc2)C(C(=O)c2ccc3c(c2)CCCC3)OC1c1ccc(Br)cc1.
What is the InChIKey of [3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The InChIKey is NGNZTKKVMDYOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34Br2O4/c39-31-17-13-25(14-18-31)35-37(33(41)29-11-9-23-5-1-3-7-27(23)21-29)43-36(26-15-19-32(40)20-16-26)38(44-35)34(42)30-12-10-24-6-2-4-8-28(24)22-30/h9-22,35-38H,1-8H2.
What are the key properties of [3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
[3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone has a molecular weight of 714.49 g/mol, XLogP of 9.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 46192040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).