N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline

C56H64F2N4OS2 — CID 90128291

IUPACN-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline
SMILESC/C=C/c1ccc(N(c2ccc(/C=C/c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(CCCCCCCCCCCCCC)nc45)s3)cc2)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C56H64F2N4OS2/c1-5-8-10-11-12-13-14-15-16-17-18-19-39-61-59-55-51(49-37-21-41(4)64-49)53(57)54(58)52(56(55)60-61)50-38-36-48(65-50)35-26-43-24-29-45(30-25-43)62(44-27-22-42(20-7-3)23-28-44)46-31-33-47(34-32-46)63-40-9-6-2/h7,20-38H,5-6,8-19,39-40H2,1-4H3/b20-7+,35-26+
InChIKeyIEFHGTCLPMSQRD-OOKUPIPMSA-N
MW911.29 g/mol
LogP18.03
Rot. Bonds25

About N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline

N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline (PubChem CID 90128291) has the molecular formula C56H64F2N4OS2 and a molecular weight of 911.29 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline
PubChem CID90128291
Molecular FormulaC56H64F2N4OS2
Molecular Weight911.29 g/mol
Exact Mass910.45
IUPAC NameN-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline
SMILESC/C=C/c1ccc(N(c2ccc(/C=C/c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(CCCCCCCCCCCCCC)nc45)s3)cc2)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C56H64F2N4OS2/c1-5-8-10-11-12-13-14-15-16-17-18-19-39-61-59-55-51(49-37-21-41(4)64-49)53(57)54(58)52(56(55)60-61)50-38-36-48(65-50)35-26-43-24-29-45(30-25-43)62(44-27-22-42(20-7-3)23-28-44)46-31-33-47(34-32-46)63-40-9-6-2/h7,20-38H,5-6,8-19,39-40H2,1-4H3/b20-7+,35-26+
InChIKeyIEFHGTCLPMSQRD-OOKUPIPMSA-N
XLogP18.03
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.29
LogP ≤ 518.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline?
The IUPAC name of N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline (CID 90128291) is N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline.
What is the SMILES notation for N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline?
The canonical SMILES for N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline is C/C=C/c1ccc(N(c2ccc(/C=C/c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(CCCCCCCCCCCCCC)nc45)s3)cc2)c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline?
The InChIKey is IEFHGTCLPMSQRD-OOKUPIPMSA-N. The full InChI is InChI=1S/C56H64F2N4OS2/c1-5-8-10-11-12-13-14-15-16-17-18-19-39-61-59-55-51(49-37-21-41(4)64-49)53(57)54(58)52(56(55)60-61)50-38-36-48(65-50)35-26-43-24-29-45(30-25-43)62(44-27-22-42(20-7-3)23-28-44)46-31-33-47(34-32-46)63-40-9-6-2/h7,20-38H,5-6,8-19,39-40H2,1-4H3/b20-7+,35-26+.
What are the key properties of N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline?
N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline has a molecular weight of 911.29 g/mol, XLogP of 18.03, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline is sourced from PubChem (CID 90128291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).