[2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol

C58H73NOS2 — CID 166511302

IUPAC[2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol
SMILESCCCCCCc1cc(CCCCCC)cc(C(O)(c2cc(CCCCCC)cc(CCCCCC)c2)c2ccsc2-c2sccc2N=C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C58H73NOS2/c1-5-9-13-19-27-45-39-46(28-20-14-10-6-2)42-51(41-45)58(60,52-43-47(29-21-15-11-7-3)40-48(44-52)30-22-16-12-8-4)53-35-37-61-56(53)57-54(36-38-62-57)59-55(49-31-23-17-24-32-49)50-33-25-18-26-34-50/h17-18,23-26,31-44,60H,5-16,19-22,27-30H2,1-4H3
InChIKeyNHWBGKJWHWAGHF-UHFFFAOYSA-N
MW864.36 g/mol
LogP17.42
Rot. Bonds27

About [2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol

[2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol (PubChem CID 166511302) has the molecular formula C58H73NOS2 and a molecular weight of 864.36 g/mol. Its IUPAC name is [2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol.

Molecular Properties

Compound Name[2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol
PubChem CID166511302
Molecular FormulaC58H73NOS2
Molecular Weight864.36 g/mol
Exact Mass863.51
IUPAC Name[2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol
SMILESCCCCCCc1cc(CCCCCC)cc(C(O)(c2cc(CCCCCC)cc(CCCCCC)c2)c2ccsc2-c2sccc2N=C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C58H73NOS2/c1-5-9-13-19-27-45-39-46(28-20-14-10-6-2)42-51(41-45)58(60,52-43-47(29-21-15-11-7-3)40-48(44-52)30-22-16-12-8-4)53-35-37-61-56(53)57-54(36-38-62-57)59-55(49-31-23-17-24-32-49)50-33-25-18-26-34-50/h17-18,23-26,31-44,60H,5-16,19-22,27-30H2,1-4H3
InChIKeyNHWBGKJWHWAGHF-UHFFFAOYSA-N
XLogP17.42
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.36
LogP ≤ 517.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexylbenzene;hydrogen peroxide
CID 90001206
[2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate
CID 159316230
3,5-dihexylbenzoic acid
CID 141246135
1-benzyl-3,5-dioctylbenzene
CID 22920470
2-octylazulene
CID 101406191
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
3-hexadecyl-2-phenylthiophene
CID 101022658
1-(4-heptylphenyl)-1-phenylethanol
CID 59545473

Frequently Asked Questions

What is the IUPAC name of [2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol?
The IUPAC name of [2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol (CID 166511302) is [2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol.
What is the SMILES notation for [2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol?
The canonical SMILES for [2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol is CCCCCCc1cc(CCCCCC)cc(C(O)(c2cc(CCCCCC)cc(CCCCCC)c2)c2ccsc2-c2sccc2N=C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol?
The InChIKey is NHWBGKJWHWAGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H73NOS2/c1-5-9-13-19-27-45-39-46(28-20-14-10-6-2)42-51(41-45)58(60,52-43-47(29-21-15-11-7-3)40-48(44-52)30-22-16-12-8-4)53-35-37-61-56(53)57-54(36-38-62-57)59-55(49-31-23-17-24-32-49)50-33-25-18-26-34-50/h17-18,23-26,31-44,60H,5-16,19-22,27-30H2,1-4H3.
What are the key properties of [2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol?
[2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol has a molecular weight of 864.36 g/mol, XLogP of 17.42, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol is sourced from PubChem (CID 166511302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).