(2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole

C46H51N2+ — CID 122412298

IUPAC(2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole
SMILESC/C(=C\C=C1/N(C)c2ccc3ccccc3c2C1(C)C)C1=C/C(=C(C)/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)CC(C)(C)C1
InChIInChI=1S/C46H51N2/c1-30(19-25-40-45(5,6)42-36-17-13-11-15-32(36)21-23-38(42)47(40)9)34-27-35(29-44(3,4)28-34)31(2)20-26-41-46(7,8)43-37-18-14-12-16-33(37)22-24-39(43)48(41)10/h11-27H,28-29H2,1-10H3/q+1
InChIKeyGZWGRVFZFGLODD-UHFFFAOYSA-N
MW631.93 g/mol
LogP11.88
Rot. Bonds4

About (2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole

(2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole (PubChem CID 122412298) has the molecular formula C46H51N2+ and a molecular weight of 631.93 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole
PubChem CID122412298
Molecular FormulaC46H51N2+
Molecular Weight631.93 g/mol
Exact Mass631.40
IUPAC Name(2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole
SMILESC/C(=C\C=C1/N(C)c2ccc3ccccc3c2C1(C)C)C1=C/C(=C(C)/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)CC(C)(C)C1
InChIInChI=1S/C46H51N2/c1-30(19-25-40-45(5,6)42-36-17-13-11-15-32(36)21-23-38(42)47(40)9)34-27-35(29-44(3,4)28-34)31(2)20-26-41-46(7,8)43-37-18-14-12-16-33(37)22-24-39(43)48(41)10/h11-27H,28-29H2,1-10H3/q+1
InChIKeyGZWGRVFZFGLODD-UHFFFAOYSA-N
XLogP11.88
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.93
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole with MolForge

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Related Compounds

1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole
CID 57352424
2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate
CID 71430739
(2E)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole chloride
CID 167312755
(E,6E)-4-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-1-ol tetrafluoroborate
CID 66523814
2-[4,6-dibromo-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,1,3-trimethylbenzo[e]indole
CID 76785060
(5E)-2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-ol
CID 123192361
1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole
CID 163428019
(2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile
CID 58434221
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
CID 43833419
2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole chloride
CID 73011088
(2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole
CID 58434293
(2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]
CID 58434261

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole?
The IUPAC name of (2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole (CID 122412298) is (2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole.
What is the SMILES notation for (2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole?
The canonical SMILES for (2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole is C/C(=C\C=C1/N(C)c2ccc3ccccc3c2C1(C)C)C1=C/C(=C(C)/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)CC(C)(C)C1.
What is the InChIKey of (2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole?
The InChIKey is GZWGRVFZFGLODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N2/c1-30(19-25-40-45(5,6)42-36-17-13-11-15-32(36)21-23-38(42)47(40)9)34-27-35(29-44(3,4)28-34)31(2)20-26-41-46(7,8)43-37-18-14-12-16-33(37)22-24-39(43)48(41)10/h11-27H,28-29H2,1-10H3/q+1.
What are the key properties of (2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole?
(2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole has a molecular weight of 631.93 g/mol, XLogP of 11.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole is sourced from PubChem (CID 122412298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).