4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol

C40H58I4N2O2 — CID 136671755

IUPAC4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol
SMILESCC(C)c1cc(C(CCCI)CCCI)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(CCCI)CCCI)cc(C(C)C)c2O)c1O
InChIInChI=1S/C40H58I4N2O2/c1-27(2)35-23-31(29(11-7-17-41)12-8-18-42)21-33(39(35)47)25-45-37-15-5-6-16-38(37)46-26-34-22-32(24-36(28(3)4)40(34)48)30(13-9-19-43)14-10-20-44/h21-30,37-38,47-48H,5-20H2,1-4H3/b45-25+,46-26+/t37-,38-/m0/s1
InChIKeyTZUSLBVPJDJQKS-SMFOKSTFSA-N
MW1106.53 g/mol
LogP13.22
Rot. Bonds20

About 4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol

4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol (PubChem CID 136671755) has the molecular formula C40H58I4N2O2 and a molecular weight of 1106.53 g/mol. Its IUPAC name is 4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol.

Molecular Properties

Compound Name4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol
PubChem CID136671755
Molecular FormulaC40H58I4N2O2
Molecular Weight1106.53 g/mol
Exact Mass1106.07
IUPAC Name4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol
SMILESCC(C)c1cc(C(CCCI)CCCI)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(CCCI)CCCI)cc(C(C)C)c2O)c1O
InChIInChI=1S/C40H58I4N2O2/c1-27(2)35-23-31(29(11-7-17-41)12-8-18-42)21-33(39(35)47)25-45-37-15-5-6-16-38(37)46-26-34-22-32(24-36(28(3)4)40(34)48)30(13-9-19-43)14-10-20-44/h21-30,37-38,47-48H,5-20H2,1-4H3/b45-25+,46-26+/t37-,38-/m0/s1
InChIKeyTZUSLBVPJDJQKS-SMFOKSTFSA-N
XLogP13.22
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.53
LogP ≤ 513.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol?
The IUPAC name of 4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol (CID 136671755) is 4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol.
What is the SMILES notation for 4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol?
The canonical SMILES for 4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol is CC(C)c1cc(C(CCCI)CCCI)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(CCCI)CCCI)cc(C(C)C)c2O)c1O.
What is the InChIKey of 4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol?
The InChIKey is TZUSLBVPJDJQKS-SMFOKSTFSA-N. The full InChI is InChI=1S/C40H58I4N2O2/c1-27(2)35-23-31(29(11-7-17-41)12-8-18-42)21-33(39(35)47)25-45-37-15-5-6-16-38(37)46-26-34-22-32(24-36(28(3)4)40(34)48)30(13-9-19-43)14-10-20-44/h21-30,37-38,47-48H,5-20H2,1-4H3/b45-25+,46-26+/t37-,38-/m0/s1.
What are the key properties of 4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol?
4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol has a molecular weight of 1106.53 g/mol, XLogP of 13.22, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,7-diiodoheptan-4-yl)-2-[[(1S,2S)-2-[[5-(1,7-diiodoheptan-4-yl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-propan-2-ylphenol is sourced from PubChem (CID 136671755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).