[4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate

C78H56N2O4S2 — CID 58520105

IUPAC[4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6ccc(OC(=O)C=C)cc6)cc5)c5ccc(C=C(c6ccccc6)c6ccccc6)s5)cc4)cc3)c3ccc(C=C(c4ccccc4)c4ccccc4)s3)cc2)cc1
InChIInChI=1S/C78H56N2O4S2/c1-3-77(81)83-69-45-33-59(34-46-69)57-29-41-67(42-30-57)79(75-51-49-71(85-75)53-73(61-17-9-5-10-18-61)62-19-11-6-12-20-62)65-37-25-55(26-38-65)56-27-39-66(40-28-56)80(68-43-31-58(32-44-68)60-35-47-70(48-36-60)84-78(82)4-2)76-52-50-72(86-76)54-74(63-21-13-7-14-22-63)64-23-15-8-16-24-64/h3-54H,1-2H2
InChIKeyGSZDLUSTMUBLMD-UHFFFAOYSA-N
MW1149.45 g/mol
LogP21.11
Rot. Bonds19

About [4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate

[4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate (PubChem CID 58520105) has the molecular formula C78H56N2O4S2 and a molecular weight of 1149.45 g/mol. Its IUPAC name is [4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate
PubChem CID58520105
Molecular FormulaC78H56N2O4S2
Molecular Weight1149.45 g/mol
Exact Mass1148.37
IUPAC Name[4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6ccc(OC(=O)C=C)cc6)cc5)c5ccc(C=C(c6ccccc6)c6ccccc6)s5)cc4)cc3)c3ccc(C=C(c4ccccc4)c4ccccc4)s3)cc2)cc1
InChIInChI=1S/C78H56N2O4S2/c1-3-77(81)83-69-45-33-59(34-46-69)57-29-41-67(42-30-57)79(75-51-49-71(85-75)53-73(61-17-9-5-10-18-61)62-19-11-6-12-20-62)65-37-25-55(26-38-65)56-27-39-66(40-28-56)80(68-43-31-58(32-44-68)60-35-47-70(48-36-60)84-78(82)4-2)76-52-50-72(86-76)54-74(63-21-13-7-14-22-63)64-23-15-8-16-24-64/h3-54H,1-2H2
InChIKeyGSZDLUSTMUBLMD-UHFFFAOYSA-N
XLogP21.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.45
LogP ≤ 521.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate (CID 58520105) is [4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6ccc(OC(=O)C=C)cc6)cc5)c5ccc(C=C(c6ccccc6)c6ccccc6)s5)cc4)cc3)c3ccc(C=C(c4ccccc4)c4ccccc4)s3)cc2)cc1.
What is the InChIKey of [4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate?
The InChIKey is GSZDLUSTMUBLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H56N2O4S2/c1-3-77(81)83-69-45-33-59(34-46-69)57-29-41-67(42-30-57)79(75-51-49-71(85-75)53-73(61-17-9-5-10-18-61)62-19-11-6-12-20-62)65-37-25-55(26-38-65)56-27-39-66(40-28-56)80(68-43-31-58(32-44-68)60-35-47-70(48-36-60)84-78(82)4-2)76-52-50-72(86-76)54-74(63-21-13-7-14-22-63)64-23-15-8-16-24-64/h3-54H,1-2H2.
What are the key properties of [4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate?
[4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate has a molecular weight of 1149.45 g/mol, XLogP of 21.11, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 58520105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).