1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium

C44H43N2+ — CID 91506104

IUPAC1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
SMILESC=CCC1(C)C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(Cc2ccccc2)Cc2ccccc2)N(C)c2ccc(C)cc21
InChIInChI=1S/C44H43N2/c1-6-28-43(3)37-29-32(2)24-26-38(37)45(4)40(43)22-15-23-41-44(30-33-16-9-7-10-17-33,31-34-18-11-8-12-19-34)42-36-21-14-13-20-35(36)25-27-39(42)46(41)5/h6-27,29H,1,28,30-31H2,2-5H3/q+1
InChIKeyWJZJGZAJUULRTE-UHFFFAOYSA-N
MW599.84 g/mol
LogP10.02
Rot. Bonds8

About 1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium

1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium (PubChem CID 91506104) has the molecular formula C44H43N2+ and a molecular weight of 599.84 g/mol. Its IUPAC name is 1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium.

Molecular Properties

Compound Name1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
PubChem CID91506104
Molecular FormulaC44H43N2+
Molecular Weight599.84 g/mol
Exact Mass599.34
IUPAC Name1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
SMILESC=CCC1(C)C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(Cc2ccccc2)Cc2ccccc2)N(C)c2ccc(C)cc21
InChIInChI=1S/C44H43N2/c1-6-28-43(3)37-29-32(2)24-26-38(37)45(4)40(43)22-15-23-41-44(30-33-16-9-7-10-17-33,31-34-18-11-8-12-19-34)42-36-21-14-13-20-35(36)25-27-39(42)46(41)5/h6-27,29H,1,28,30-31H2,2-5H3/q+1
InChIKeyWJZJGZAJUULRTE-UHFFFAOYSA-N
XLogP10.02
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.84
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 89142585
1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium
CID 89424776
1-benzyl-1-[4-[1-benzyl-2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium
CID 123265437
1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole
CID 123543919
1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 58747407
1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 135742372
1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59172023
1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 91230901
1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 76785085
3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium
CID 72531139
2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 72531130
1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 91475183

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium?
The IUPAC name of 1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium (CID 91506104) is 1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium.
What is the SMILES notation for 1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium?
The canonical SMILES for 1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium is C=CCC1(C)C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(Cc2ccccc2)Cc2ccccc2)N(C)c2ccc(C)cc21.
What is the InChIKey of 1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium?
The InChIKey is WJZJGZAJUULRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N2/c1-6-28-43(3)37-29-32(2)24-26-38(37)45(4)40(43)22-15-23-41-44(30-33-16-9-7-10-17-33,31-34-18-11-8-12-19-34)42-36-21-14-13-20-35(36)25-27-39(42)46(41)5/h6-27,29H,1,28,30-31H2,2-5H3/q+1.
What are the key properties of 1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium?
1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium has a molecular weight of 599.84 g/mol, XLogP of 10.02, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium is sourced from PubChem (CID 91506104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).