(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

C38H41BF4N2O — CID 66523814

IUPAC(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
SMILESCN1/C(=C/C=C(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)CCCO)C(C)(C)c2c1ccc1ccccc21.F[B-](F)(F)F
InChIInChI=1S/C38H41N2O.BF4/c1-37(2)33(39(5)31-21-19-27-13-7-9-15-29(27)35(31)37)23-17-26(12-11-25-41)18-24-34-38(3,4)36-30-16-10-8-14-28(30)20-22-32(36)40(34)6;2-1(3,4)5/h7-10,13-24,41H,11-12,25H2,1-6H3;/q+1;-1
InChIKeySJGYHASZDHQTJM-UHFFFAOYSA-N
MW628.56 g/mol
LogP9.87
Rot. Bonds6

About (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

(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 (PubChem CID 66523814) has the molecular formula C38H41BF4N2O and a molecular weight of 628.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66523814
Molecular FormulaC38H41BF4N2O
Molecular Weight628.56 g/mol
Exact Mass628.32
IUPAC Name(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
SMILESCN1/C(=C/C=C(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)CCCO)C(C)(C)c2c1ccc1ccccc21.F[B-](F)(F)F
InChIInChI=1S/C38H41N2O.BF4/c1-37(2)33(39(5)31-21-19-27-13-7-9-15-29(27)35(31)37)23-17-26(12-11-25-41)18-24-34-38(3,4)36-30-16-10-8-14-28(30)20-22-32(36)40(34)6;2-1(3,4)5/h7-10,13-24,41H,11-12,25H2,1-6H3;/q+1;-1
InChIKeySJGYHASZDHQTJM-UHFFFAOYSA-N
XLogP9.87
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.56
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol
CID 57351960
(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
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
(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
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
2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohexylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
CID 72655778
(2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate
CID 15476172
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1/C(=C/C=C(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)CCCO)C(C)(C)c2c1ccc1ccccc21.F[B-](F)(F)F.
What is the InChIKey of (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?
The InChIKey is SJGYHASZDHQTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N2O.BF4/c1-37(2)33(39(5)31-21-19-27-13-7-9-15-29(27)35(31)37)23-17-26(12-11-25-41)18-24-34-38(3,4)36-30-16-10-8-14-28(30)20-22-32(36)40(34)6;2-1(3,4)5/h7-10,13-24,41H,11-12,25H2,1-6H3;/q+1;-1.
What are the key properties of (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?
(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 has a molecular weight of 628.56 g/mol, XLogP of 9.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66523814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).