2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole

C42H48F2N2 — CID 71544445

About 2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole

2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole (PubChem CID 71544445) has the molecular formula C42H48F2N2 and a molecular weight of 619.86 g/mol. Its IUPAC name is 2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole.

Molecular Properties

• Compound Name: 2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole
• PubChem CID: 71544445
• Molecular Formula: C42H48F2N2
• Molecular Weight: 619.86 g/mol
• Exact Mass: 619.38
• IUPAC Name: 2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole
• SMILES: [2H]C1(/C=C/C2=C(c3cccc(F)c3F)/C(=C/C=C3/N(CCC)c4ccccc4C3(C)C)CCC2)N(CCC)c2ccccc2C1(C)C
• InChI: InChI=1S/C42H48F2N2/c1-7-27-45-35-21-11-9-18-32(35)41(3,4)37(45)25-23-29-15-13-16-30(39(29)31-17-14-20-34(43)40(31)44)24-26-38-42(5,6)33-19-10-12-22-36(33)46(38)28-8-2/h9-12,14,17-26,37H,7-8,13,15-16,27-28H2,1-6H3/b25-23+,30-24+,38-26+/i37D
• InChIKey: VOVSITVXXGSRDW-YTUNHSQISA-N
• XLogP: 11.05
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.86
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole?

The IUPAC name of 2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole (CID 71544445) is 2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole.

What is the SMILES notation for 2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole?

The canonical SMILES for 2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole is [2H]C1(/C=C/C2=C(c3cccc(F)c3F)/C(=C/C=C3/N(CCC)c4ccccc4C3(C)C)CCC2)N(CCC)c2ccccc2C1(C)C.

What is the InChIKey of 2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole?

The InChIKey is VOVSITVXXGSRDW-YTUNHSQISA-N. The full InChI is InChI=1S/C42H48F2N2/c1-7-27-45-35-21-11-9-18-32(35)41(3,4)37(45)25-23-29-15-13-16-30(39(29)31-17-14-20-34(43)40(31)44)24-26-38-42(5,6)33-19-10-12-22-36(33)46(38)28-8-2/h9-12,14,17-26,37H,7-8,13,15-16,27-28H2,1-6H3/b25-23+,30-24+,38-26+/i37D.

What are the key properties of 2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole?

2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole has a molecular weight of 619.86 g/mol, XLogP of 11.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-deuterio-2-[(E)-2-[(3E)-2-(2,3-difluorophenyl)-3-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindole is sourced from PubChem (CID 71544445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).