2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole

C46H52BrClN2O3 — CID 59832495

About 2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole

2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole (PubChem CID 59832495) has the molecular formula C46H52BrClN2O3 and a molecular weight of 796.29 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole
• PubChem CID: 59832495
• Molecular Formula: C46H52BrClN2O3
• Molecular Weight: 796.29 g/mol
• Exact Mass: 794.28
• IUPAC Name: 2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole
• SMILES: CCCCOc1ccc2c(c1)C(C)(C)/C(=C/C=C1\CCCC(/C=C/C3(OC#CC#CC#CCl)N(C)c4ccc(OCCCC)cc4C3(C)C)=C1Br)N2C
• InChI: InChI=1S/C46H52BrClN2O3/c1-9-11-29-51-36-21-23-40-38(32-36)44(3,4)42(49(40)7)25-20-34-18-17-19-35(43(34)47)26-27-46(53-31-16-14-13-15-28-48)45(5,6)39-33-37(52-30-12-10-2)22-24-41(39)50(46)8/h20-27,32-33H,9-12,17-19,29-30H2,1-8H3/b27-26+,34-20+,42-25-
• InChIKey: FZWOFIIVGZQJBD-MVCYSIDXSA-N
• XLogP: 11.28
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.29
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole?

The IUPAC name of 2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole (CID 59832495) is 2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole.

What is the SMILES notation for 2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole?

The canonical SMILES for 2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole is CCCCOc1ccc2c(c1)C(C)(C)/C(=C/C=C1\CCCC(/C=C/C3(OC#CC#CC#CCl)N(C)c4ccc(OCCCC)cc4C3(C)C)=C1Br)N2C.

What is the InChIKey of 2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole?

The InChIKey is FZWOFIIVGZQJBD-MVCYSIDXSA-N. The full InChI is InChI=1S/C46H52BrClN2O3/c1-9-11-29-51-36-21-23-40-38(32-36)44(3,4)42(49(40)7)25-20-34-18-17-19-35(43(34)47)26-27-46(53-31-16-14-13-15-28-48)45(5,6)39-33-37(52-30-12-10-2)22-24-41(39)50(46)8/h20-27,32-33H,9-12,17-19,29-30H2,1-8H3/b27-26+,34-20+,42-25-.

What are the key properties of 2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole?

2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole has a molecular weight of 796.29 g/mol, XLogP of 11.28, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-2-bromo-3-[(2Z)-2-(5-butoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-5-butoxy-2-(6-chlorohexa-1,3,5-triynoxy)-1,3,3-trimethylindole is sourced from PubChem (CID 59832495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).