1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene

C30H30Br2O4 — CID 102226823

IUPAC1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene
SMILESCOCOC1(c2ccc(Br)c3ccccc23)CCC(OCOC)(c2ccc(Br)c3ccccc23)CC1
InChIInChI=1S/C30H30Br2O4/c1-33-19-35-29(25-11-13-27(31)23-9-5-3-7-21(23)25)15-17-30(18-16-29,36-20-34-2)26-12-14-28(32)24-10-6-4-8-22(24)26/h3-14H,15-20H2,1-2H3
InChIKeySGDKOBVPQSUVKU-UHFFFAOYSA-N
MW614.37 g/mol
LogP8.42
Rot. Bonds8

About 1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene

1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene (PubChem CID 102226823) has the molecular formula C30H30Br2O4 and a molecular weight of 614.37 g/mol. Its IUPAC name is 1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene.

Molecular Properties

Compound Name1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene
PubChem CID102226823
Molecular FormulaC30H30Br2O4
Molecular Weight614.37 g/mol
Exact Mass612.05
IUPAC Name1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene
SMILESCOCOC1(c2ccc(Br)c3ccccc23)CCC(OCOC)(c2ccc(Br)c3ccccc23)CC1
InChIInChI=1S/C30H30Br2O4/c1-33-19-35-29(25-11-13-27(31)23-9-5-3-7-21(23)25)15-17-30(18-16-29,36-20-34-2)26-12-14-28(32)24-10-6-4-8-22(24)26/h3-14H,15-20H2,1-2H3
InChIKeySGDKOBVPQSUVKU-UHFFFAOYSA-N
XLogP8.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.37
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene?
The IUPAC name of 1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene (CID 102226823) is 1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene.
What is the SMILES notation for 1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene?
The canonical SMILES for 1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene is COCOC1(c2ccc(Br)c3ccccc23)CCC(OCOC)(c2ccc(Br)c3ccccc23)CC1.
What is the InChIKey of 1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene?
The InChIKey is SGDKOBVPQSUVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Br2O4/c1-33-19-35-29(25-11-13-27(31)23-9-5-3-7-21(23)25)15-17-30(18-16-29,36-20-34-2)26-12-14-28(32)24-10-6-4-8-22(24)26/h3-14H,15-20H2,1-2H3.
What are the key properties of 1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene?
1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene has a molecular weight of 614.37 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-(4-bromonaphthalen-1-yl)-1,4-bis(methoxymethoxy)cyclohexyl]naphthalene is sourced from PubChem (CID 102226823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).