4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile

C49H44F2N3+ — CID 90738598

IUPAC4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile
SMILESCCC[N+]1=C(C=CC=C2N(CC)c3c(ccc4ccccc34)C2(C)Cc2cc(F)cc(F)c2)C(C)(Cc2ccc(C#N)cc2)c2ccc3ccccc3c21
InChIInChI=1S/C49H44F2N3/c1-5-26-54-45(48(3,30-33-18-20-34(32-52)21-19-33)43-25-23-37-13-8-10-15-41(37)47(43)54)17-11-16-44-49(4,31-35-27-38(50)29-39(51)28-35)42-24-22-36-12-7-9-14-40(36)46(42)53(44)6-2/h7-25,27-29H,5-6,26,30-31H2,1-4H3/q+1
InChIKeyRCEFPBKNYGBWET-UHFFFAOYSA-N
MW712.91 g/mol
LogP11.63
Rot. Bonds9

About 4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile

4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile (PubChem CID 90738598) has the molecular formula C49H44F2N3+ and a molecular weight of 712.91 g/mol. Its IUPAC name is 4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile
PubChem CID90738598
Molecular FormulaC49H44F2N3+
Molecular Weight712.91 g/mol
Exact Mass712.35
IUPAC Name4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile
SMILESCCC[N+]1=C(C=CC=C2N(CC)c3c(ccc4ccccc34)C2(C)Cc2cc(F)cc(F)c2)C(C)(Cc2ccc(C#N)cc2)c2ccc3ccccc3c21
InChIInChI=1S/C49H44F2N3/c1-5-26-54-45(48(3,30-33-18-20-34(32-52)21-19-33)43-25-23-37-13-8-10-15-41(37)47(43)54)17-11-16-44-49(4,31-35-27-38(50)29-39(51)28-35)42-24-22-36-12-7-9-14-40(36)46(42)53(44)6-2/h7-25,27-29H,5-6,26,30-31H2,1-4H3/q+1
InChIKeyRCEFPBKNYGBWET-UHFFFAOYSA-N
XLogP11.63
TPSA30.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.91
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile (CID 90738598) is 4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile is CCC[N+]1=C(C=CC=C2N(CC)c3c(ccc4ccccc34)C2(C)Cc2cc(F)cc(F)c2)C(C)(Cc2ccc(C#N)cc2)c2ccc3ccccc3c21.
What is the InChIKey of 4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile?
The InChIKey is RCEFPBKNYGBWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44F2N3/c1-5-26-54-45(48(3,30-33-18-20-34(32-52)21-19-33)43-25-23-37-13-8-10-15-41(37)47(43)54)17-11-16-44-49(4,31-35-27-38(50)29-39(51)28-35)42-24-22-36-12-7-9-14-40(36)46(42)53(44)6-2/h7-25,27-29H,5-6,26,30-31H2,1-4H3/q+1.
What are the key properties of 4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile?
4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile has a molecular weight of 712.91 g/mol, XLogP of 11.63, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[3-[(3,5-difluorophenyl)methyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]prop-1-enyl]-3-methyl-1-propylbenzo[g]indol-1-ium-3-yl]methyl]benzonitrile is sourced from PubChem (CID 90738598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).