N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline

C43H49N3 — CID 145199927

IUPACN-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(/C(=C(\CC)c2ccccc2)c2ccc(CCCn3c(=C)c(C=C)c(/C=C\C)c3=C)cc2)ccc1NC1CCCCC1
InChIInChI=1S/C43H49N3/c1-6-16-41-32(5)46(31(4)39(41)7-2)28-15-17-33-22-24-35(25-23-33)43(40(8-3)34-18-11-9-12-19-34)36-26-27-42(37(29-36)30-44)45-38-20-13-10-14-21-38/h6-7,9,11-12,16,18-19,22-27,29-30,38,44-45H,2,4-5,8,10,13-15,17,20-21,28H2,1,3H3/b16-6-,43-40+,44-30+
InChIKeyAQDWERUWUHXJIR-XQTOBMIHSA-N
MW607.89 g/mol
LogP9.73
Rot. Bonds13

About N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline

N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline (PubChem CID 145199927) has the molecular formula C43H49N3 and a molecular weight of 607.89 g/mol. Its IUPAC name is N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline.

Molecular Properties

Compound NameN-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline
PubChem CID145199927
Molecular FormulaC43H49N3
Molecular Weight607.89 g/mol
Exact Mass607.39
IUPAC NameN-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(/C(=C(\CC)c2ccccc2)c2ccc(CCCn3c(=C)c(C=C)c(/C=C\C)c3=C)cc2)ccc1NC1CCCCC1
InChIInChI=1S/C43H49N3/c1-6-16-41-32(5)46(31(4)39(41)7-2)28-15-17-33-22-24-35(25-23-33)43(40(8-3)34-18-11-9-12-19-34)36-26-27-42(37(29-36)30-44)45-38-20-13-10-14-21-38/h6-7,9,11-12,16,18-19,22-27,29-30,38,44-45H,2,4-5,8,10,13-15,17,20-21,28H2,1,3H3/b16-6-,43-40+,44-30+
InChIKeyAQDWERUWUHXJIR-XQTOBMIHSA-N
XLogP9.73
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.89
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline?
The IUPAC name of N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline (CID 145199927) is N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline.
What is the SMILES notation for N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline?
The canonical SMILES for N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline is [H]/N=C/c1cc(/C(=C(\CC)c2ccccc2)c2ccc(CCCn3c(=C)c(C=C)c(/C=C\C)c3=C)cc2)ccc1NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline?
The InChIKey is AQDWERUWUHXJIR-XQTOBMIHSA-N. The full InChI is InChI=1S/C43H49N3/c1-6-16-41-32(5)46(31(4)39(41)7-2)28-15-17-33-22-24-35(25-23-33)43(40(8-3)34-18-11-9-12-19-34)36-26-27-42(37(29-36)30-44)45-38-20-13-10-14-21-38/h6-7,9,11-12,16,18-19,22-27,29-30,38,44-45H,2,4-5,8,10,13-15,17,20-21,28H2,1,3H3/b16-6-,43-40+,44-30+.
What are the key properties of N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline?
N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline has a molecular weight of 607.89 g/mol, XLogP of 9.73, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[(E)-1-[4-[3-[3-ethenyl-2,5-dimethylidene-4-[(Z)-prop-1-enyl]pyrrol-1-yl]propyl]phenyl]-2-phenylbut-1-enyl]-2-methanimidoylaniline is sourced from PubChem (CID 145199927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).