(Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile

C88H144N2O4 — CID 177426528

IUPAC(Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
SMILESCCCCCCCCC(CCCCCC)COc1ccc(OCC(CCCCCC)CCCCCCCC)c(/C=C(\C#N)c2ccc(/C(C#N)=C/c3cc(OCC(CCCCCC)CCCCCCCC)ccc3OCC(CCCCCC)CCCCCCCC)cc2)c1
InChIInChI=1S/C88H144N2O4/c1-9-17-25-33-37-45-53-75(49-41-29-21-13-5)71-91-85-61-63-87(93-73-77(51-43-31-23-15-7)55-47-39-35-27-19-11-3)81(67-85)65-83(69-89)79-57-59-80(60-58-79)84(70-90)66-82-68-86(92-72-76(50-42-30-22-14-6)54-46-38-34-26-18-10-2)62-64-88(82)94-74-78(52-44-32-24-16-8)56-48-40-36-28-20-12-4/h57-68,75-78H,9-56,71-74H2,1-8H3/b83-65+,84-66+
InChIKeySMHKYLAFNHGGJQ-QLCPVWBESA-N
MW1294.13 g/mol
LogP28.68
Rot. Bonds64

About (Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile

(Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile (PubChem CID 177426528) has the molecular formula C88H144N2O4 and a molecular weight of 1294.13 g/mol. Its IUPAC name is (Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
PubChem CID177426528
Molecular FormulaC88H144N2O4
Molecular Weight1294.13 g/mol
Exact Mass1293.11
IUPAC Name(Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
SMILESCCCCCCCCC(CCCCCC)COc1ccc(OCC(CCCCCC)CCCCCCCC)c(/C=C(\C#N)c2ccc(/C(C#N)=C/c3cc(OCC(CCCCCC)CCCCCCCC)ccc3OCC(CCCCCC)CCCCCCCC)cc2)c1
InChIInChI=1S/C88H144N2O4/c1-9-17-25-33-37-45-53-75(49-41-29-21-13-5)71-91-85-61-63-87(93-73-77(51-43-31-23-15-7)55-47-39-35-27-19-11-3)81(67-85)65-83(69-89)79-57-59-80(60-58-79)84(70-90)66-82-68-86(92-72-76(50-42-30-22-14-6)54-46-38-34-26-18-10-2)62-64-88(82)94-74-78(52-44-32-24-16-8)56-48-40-36-28-20-12-4/h57-68,75-78H,9-56,71-74H2,1-8H3/b83-65+,84-66+
InChIKeySMHKYLAFNHGGJQ-QLCPVWBESA-N
XLogP28.68
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds64
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001294.13
LogP ≤ 528.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile (CID 177426528) is (Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile is CCCCCCCCC(CCCCCC)COc1ccc(OCC(CCCCCC)CCCCCCCC)c(/C=C(\C#N)c2ccc(/C(C#N)=C/c3cc(OCC(CCCCCC)CCCCCCCC)ccc3OCC(CCCCCC)CCCCCCCC)cc2)c1.
What is the InChIKey of (Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile?
The InChIKey is SMHKYLAFNHGGJQ-QLCPVWBESA-N. The full InChI is InChI=1S/C88H144N2O4/c1-9-17-25-33-37-45-53-75(49-41-29-21-13-5)71-91-85-61-63-87(93-73-77(51-43-31-23-15-7)55-47-39-35-27-19-11-3)81(67-85)65-83(69-89)79-57-59-80(60-58-79)84(70-90)66-82-68-86(92-72-76(50-42-30-22-14-6)54-46-38-34-26-18-10-2)62-64-88(82)94-74-78(52-44-32-24-16-8)56-48-40-36-28-20-12-4/h57-68,75-78H,9-56,71-74H2,1-8H3/b83-65+,84-66+.
What are the key properties of (Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile?
(Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile has a molecular weight of 1294.13 g/mol, XLogP of 28.68, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 177426528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).