1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene

C48H48Cl2O2S — CID 150736964

IUPAC1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
SMILESCC(C)C(c1ccc(Cl)cc1)C(Cc1cccc(Oc2ccccc2)c1)SC(Cc1cccc(Oc2ccccc2)c1)C(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C48H48Cl2O2S/c1-33(2)47(37-21-25-39(49)26-22-37)45(31-35-13-11-19-43(29-35)51-41-15-7-5-8-16-41)53-46(48(34(3)4)38-23-27-40(50)28-24-38)32-36-14-12-20-44(30-36)52-42-17-9-6-10-18-42/h5-30,33-34,45-48H,31-32H2,1-4H3
InChIKeyJTADOXZAKSNBCE-UHFFFAOYSA-N
MW759.88 g/mol
LogP14.71
Rot. Bonds16

About 1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene

1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene (PubChem CID 150736964) has the molecular formula C48H48Cl2O2S and a molecular weight of 759.88 g/mol. Its IUPAC name is 1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
PubChem CID150736964
Molecular FormulaC48H48Cl2O2S
Molecular Weight759.88 g/mol
Exact Mass758.28
IUPAC Name1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
SMILESCC(C)C(c1ccc(Cl)cc1)C(Cc1cccc(Oc2ccccc2)c1)SC(Cc1cccc(Oc2ccccc2)c1)C(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C48H48Cl2O2S/c1-33(2)47(37-21-25-39(49)26-22-37)45(31-35-13-11-19-43(29-35)51-41-15-7-5-8-16-41)53-46(48(34(3)4)38-23-27-40(50)28-24-38)32-36-14-12-20-44(30-36)52-42-17-9-6-10-18-42/h5-30,33-34,45-48H,31-32H2,1-4H3
InChIKeyJTADOXZAKSNBCE-UHFFFAOYSA-N
XLogP14.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.88
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene with MolForge

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Related Compounds

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CID 54097168
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1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene
CID 151736708
(2S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 42051145
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CID 83973683
2-(4-methylphenyl)-3-(3-phenoxyphenyl)propan-1-amine
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4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1-phenylethyl)benzamide
CID 42657158
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CID 91092835
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2-methyl-N-[(3-phenoxyphenyl)methyl]propan-1-imine
CID 23332476

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene?
The IUPAC name of 1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene (CID 150736964) is 1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene.
What is the SMILES notation for 1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene?
The canonical SMILES for 1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene is CC(C)C(c1ccc(Cl)cc1)C(Cc1cccc(Oc2ccccc2)c1)SC(Cc1cccc(Oc2ccccc2)c1)C(c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene?
The InChIKey is JTADOXZAKSNBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48Cl2O2S/c1-33(2)47(37-21-25-39(49)26-22-37)45(31-35-13-11-19-43(29-35)51-41-15-7-5-8-16-41)53-46(48(34(3)4)38-23-27-40(50)28-24-38)32-36-14-12-20-44(30-36)52-42-17-9-6-10-18-42/h5-30,33-34,45-48H,31-32H2,1-4H3.
What are the key properties of 1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene?
1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene has a molecular weight of 759.88 g/mol, XLogP of 14.71, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-[3-(4-chlorophenyl)-4-methyl-1-(3-phenoxyphenyl)pentan-2-yl]sulfanyl-4-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene is sourced from PubChem (CID 150736964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).