[4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate

C67H60N2O2 — CID 58205401

IUPAC[4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(N(c2ccc(-c3ccc(C)cc3)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(-c6ccc(C)cc6)cc5)cc4)CCC(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C67H60N2O2/c1-47(2)66(70)71-65-41-39-64(40-42-65)69(61-33-23-55(24-34-61)53-19-13-49(4)14-20-53)63-37-27-58(28-38-63)67(45-43-56(44-46-67)51-9-7-6-8-10-51)57-25-35-62(36-26-57)68(59-29-15-50(5)16-30-59)60-31-21-54(22-32-60)52-17-11-48(3)12-18-52/h6-42,56H,1,43-46H2,2-5H3
InChIKeyIISIVPZLNFGOFL-UHFFFAOYSA-N
MW925.23 g/mol
LogP18.01
Rot. Bonds13

About [4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate

[4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate (PubChem CID 58205401) has the molecular formula C67H60N2O2 and a molecular weight of 925.23 g/mol. Its IUPAC name is [4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate
PubChem CID58205401
Molecular FormulaC67H60N2O2
Molecular Weight925.23 g/mol
Exact Mass924.47
IUPAC Name[4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(N(c2ccc(-c3ccc(C)cc3)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(-c6ccc(C)cc6)cc5)cc4)CCC(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C67H60N2O2/c1-47(2)66(70)71-65-41-39-64(40-42-65)69(61-33-23-55(24-34-61)53-19-13-49(4)14-20-53)63-37-27-58(28-38-63)67(45-43-56(44-46-67)51-9-7-6-8-10-51)57-25-35-62(36-26-57)68(59-29-15-50(5)16-30-59)60-31-21-54(22-32-60)52-17-11-48(3)12-18-52/h6-42,56H,1,43-46H2,2-5H3
InChIKeyIISIVPZLNFGOFL-UHFFFAOYSA-N
XLogP18.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.23
LogP ≤ 518.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate (CID 58205401) is [4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(N(c2ccc(-c3ccc(C)cc3)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(-c6ccc(C)cc6)cc5)cc4)CCC(c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of [4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate?
The InChIKey is IISIVPZLNFGOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H60N2O2/c1-47(2)66(70)71-65-41-39-64(40-42-65)69(61-33-23-55(24-34-61)53-19-13-49(4)14-20-53)63-37-27-58(28-38-63)67(45-43-56(44-46-67)51-9-7-6-8-10-51)57-25-35-62(36-26-57)68(59-29-15-50(5)16-30-59)60-31-21-54(22-32-60)52-17-11-48(3)12-18-52/h6-42,56H,1,43-46H2,2-5H3.
What are the key properties of [4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate?
[4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate has a molecular weight of 925.23 g/mol, XLogP of 18.01, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]-4-phenylcyclohexyl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58205401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).