6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde

C36H36Br2F2O3 — CID 144562304

IUPAC6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde
SMILESCC1CCC(Oc2ccc3cc(Br)c([C@@H]4C[C@H](Oc5ccc6cc(Br)ccc6c5C(F)F)CC[C@@H]4C)cc3c2C=O)CC1
InChIInChI=1S/C36H36Br2F2O3/c1-20-3-9-25(10-4-20)42-33-13-6-23-16-32(38)30(18-29(23)31(33)19-41)28-17-26(11-5-21(28)2)43-34-14-7-22-15-24(37)8-12-27(22)35(34)36(39)40/h6-8,12-16,18-21,25-26,28,36H,3-5,9-11,17H2,1-2H3/t20?,21-,25?,26+,28+/m0/s1
InChIKeyMSEHCZXZVMSILE-NMSLIYJNSA-N
MW714.49 g/mol
LogP11.58
Rot. Bonds7

About 6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde

6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde (PubChem CID 144562304) has the molecular formula C36H36Br2F2O3 and a molecular weight of 714.49 g/mol. Its IUPAC name is 6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde
PubChem CID144562304
Molecular FormulaC36H36Br2F2O3
Molecular Weight714.49 g/mol
Exact Mass712.10
IUPAC Name6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde
SMILESCC1CCC(Oc2ccc3cc(Br)c([C@@H]4C[C@H](Oc5ccc6cc(Br)ccc6c5C(F)F)CC[C@@H]4C)cc3c2C=O)CC1
InChIInChI=1S/C36H36Br2F2O3/c1-20-3-9-25(10-4-20)42-33-13-6-23-16-32(38)30(18-29(23)31(33)19-41)28-17-26(11-5-21(28)2)43-34-14-7-22-15-24(37)8-12-27(22)35(34)36(39)40/h6-8,12-16,18-21,25-26,28,36H,3-5,9-11,17H2,1-2H3/t20?,21-,25?,26+,28+/m0/s1
InChIKeyMSEHCZXZVMSILE-NMSLIYJNSA-N
XLogP11.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.49
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde?
The IUPAC name of 6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde (CID 144562304) is 6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde.
What is the SMILES notation for 6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde?
The canonical SMILES for 6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde is CC1CCC(Oc2ccc3cc(Br)c([C@@H]4C[C@H](Oc5ccc6cc(Br)ccc6c5C(F)F)CC[C@@H]4C)cc3c2C=O)CC1.
What is the InChIKey of 6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde?
The InChIKey is MSEHCZXZVMSILE-NMSLIYJNSA-N. The full InChI is InChI=1S/C36H36Br2F2O3/c1-20-3-9-25(10-4-20)42-33-13-6-23-16-32(38)30(18-29(23)31(33)19-41)28-17-26(11-5-21(28)2)43-34-14-7-22-15-24(37)8-12-27(22)35(34)36(39)40/h6-8,12-16,18-21,25-26,28,36H,3-5,9-11,17H2,1-2H3/t20?,21-,25?,26+,28+/m0/s1.
What are the key properties of 6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde?
6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde has a molecular weight of 714.49 g/mol, XLogP of 11.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[(1R,2S,5R)-5-[6-bromo-1-(difluoromethyl)naphthalen-2-yl]oxy-2-methylcyclohexyl]-2-(4-methylcyclohexyl)oxynaphthalene-1-carbaldehyde is sourced from PubChem (CID 144562304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).