[4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol

C100H114O13S4 — CID 177459291

About [4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol

[4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol (PubChem CID 177459291) has the molecular formula C100H114O13S4 and a molecular weight of 1652.27 g/mol. Its IUPAC name is [4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol.

Molecular Properties

• Compound Name: [4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol
• PubChem CID: 177459291
• Molecular Formula: C100H114O13S4
• Molecular Weight: 1652.27 g/mol
• Exact Mass: 1650.71
• IUPAC Name: [4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol
• SMILES: CCc1ccc(C(c2ccc(OCCOCCOCC3=CS/C(=C4\SC=C(COCCOCCOc5ccc(-c6ccc(-c7ccc(OCCOCCOc8cccc9c(OCCOCCOc%10c(C(C)C)cc(CO)cc%10C(C)C)cccc89)cc7)cc6)cc5)S4)S3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C100H114O13S4/c1-12-72-19-29-80(30-20-72)100(81-35-31-78(32-36-81)98(6,7)8,82-37-33-79(34-38-82)99(9,10)11)83-39-45-86(46-40-83)110-58-52-103-48-50-107-67-88-69-115-97(117-88)96-114-68-87(116-96)66-106-49-47-102-51-57-108-84-41-25-76(26-42-84)74-21-23-75(24-22-74)77-27-43-85(44-28-77)109-59-53-104-54-60-111-93-17-13-16-90-89(93)15-14-18-94(90)112-61-55-105-56-62-113-95-91(70(2)3)63-73(65-101)64-92(95)71(4)5/h13-46,63-64,68-71,101H,12,47-62,65-67H2,1-11H3/b97-96-
• InChIKey: SIEIHADRPSDIMP-NMELGYSESA-N
• XLogP: 23.70
• TPSA: 130.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.27
LogP ≤ 5	23.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol?

The IUPAC name of [4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol (CID 177459291) is [4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol.

What is the SMILES notation for [4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol?

The canonical SMILES for [4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol is CCc1ccc(C(c2ccc(OCCOCCOCC3=CS/C(=C4\SC=C(COCCOCCOc5ccc(-c6ccc(-c7ccc(OCCOCCOc8cccc9c(OCCOCCOc%10c(C(C)C)cc(CO)cc%10C(C)C)cccc89)cc7)cc6)cc5)S4)S3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of [4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol?

The InChIKey is SIEIHADRPSDIMP-NMELGYSESA-N. The full InChI is InChI=1S/C100H114O13S4/c1-12-72-19-29-80(30-20-72)100(81-35-31-78(32-36-81)98(6,7)8,82-37-33-79(34-38-82)99(9,10)11)83-39-45-86(46-40-83)110-58-52-103-48-50-107-67-88-69-115-97(117-88)96-114-68-87(116-96)66-106-49-47-102-51-57-108-84-41-25-76(26-42-84)74-21-23-75(24-22-74)77-27-43-85(44-28-77)109-59-53-104-54-60-111-93-17-13-16-90-89(93)15-14-18-94(90)112-61-55-105-56-62-113-95-91(70(2)3)63-73(65-101)64-92(95)71(4)5/h13-46,63-64,68-71,101H,12,47-62,65-67H2,1-11H3/b97-96-.

What are the key properties of [4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol?

[4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol has a molecular weight of 1652.27 g/mol, XLogP of 23.70, 44 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[5-[2-[2-[4-[4-[4-[2-[2-[[(2Z)-2-[4-[2-[2-[4-[bis(4-tert-butylphenyl)-(4-ethylphenyl)methyl]phenoxy]ethoxy]ethoxymethyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methoxy]ethoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]-3,5-di(propan-2-yl)phenyl]methanol is sourced from PubChem (CID 177459291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).