(2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole

C52H63N2O2+ — CID 146675223

IUPAC(2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole
SMILESCCCCOc1ccc2c3c(cccc13)C(/C=C\C=C1\C=C(/C=C\C=c3\c4cccc5c(OCCCC)ccc(c54)n3CCCC)CC(C)(C)C1)=[N+]2CCCC
InChIInChI=1S/C52H63N2O2/c1-7-11-31-53-44(40-21-17-23-42-48(55-33-13-9-3)29-27-46(53)50(40)42)25-15-19-38-35-39(37-52(5,6)36-38)20-16-26-45-41-22-18-24-43-49(56-34-14-10-4)30-28-47(51(41)43)54(45)32-12-8-2/h15-30,35H,7-14,31-34,36-37H2,1-6H3/q+1
InChIKeyBDFAEFQGFCZHAJ-UHFFFAOYSA-N
MW748.09 g/mol
LogP13.34
Rot. Bonds18

About (2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole

(2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole (PubChem CID 146675223) has the molecular formula C52H63N2O2+ and a molecular weight of 748.09 g/mol. Its IUPAC name is (2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole.

Molecular Properties

Compound Name(2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole
PubChem CID146675223
Molecular FormulaC52H63N2O2+
Molecular Weight748.09 g/mol
Exact Mass747.49
IUPAC Name(2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole
SMILESCCCCOc1ccc2c3c(cccc13)C(/C=C\C=C1\C=C(/C=C\C=c3\c4cccc5c(OCCCC)ccc(c54)n3CCCC)CC(C)(C)C1)=[N+]2CCCC
InChIInChI=1S/C52H63N2O2/c1-7-11-31-53-44(40-21-17-23-42-48(55-33-13-9-3)29-27-46(53)50(40)42)25-15-19-38-35-39(37-52(5,6)36-38)20-16-26-45-41-22-18-24-43-49(56-34-14-10-4)30-28-47(51(41)43)54(45)32-12-8-2/h15-30,35H,7-14,31-34,36-37H2,1-6H3/q+1
InChIKeyBDFAEFQGFCZHAJ-UHFFFAOYSA-N
XLogP13.34
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.09
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole with MolForge

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Related Compounds

(2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate
CID 66523675
bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole
CID 129008513
1-butyl-2-[2-[3-[2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-chlorobenzo[cd]indole tetrafluoroborate
CID 57370166
2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate
CID 46783966
(2Z)-1-butyl-2-[(2Z,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]benzo[cd]indole;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-chlorobenzo[cd]indole;(2E)-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]-1,1,3-trimethylbenzo[e]indole;(2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole
CID 167636300
(2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate
CID 46783896
(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
CID 171129626
(2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide
CID 70692532
(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
CID 137150239
(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
CID 44537542
(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole tetrafluoroborate
CID 171129627
(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;N-[2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;pentakis(tritide)
CID 159466541

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole?
The IUPAC name of (2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole (CID 146675223) is (2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole.
What is the SMILES notation for (2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole?
The canonical SMILES for (2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole is CCCCOc1ccc2c3c(cccc13)C(/C=C\C=C1\C=C(/C=C\C=c3\c4cccc5c(OCCCC)ccc(c54)n3CCCC)CC(C)(C)C1)=[N+]2CCCC.
What is the InChIKey of (2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole?
The InChIKey is BDFAEFQGFCZHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63N2O2/c1-7-11-31-53-44(40-21-17-23-42-48(55-33-13-9-3)29-27-46(53)50(40)42)25-15-19-38-35-39(37-52(5,6)36-38)20-16-26-45-41-22-18-24-43-49(56-34-14-10-4)30-28-47(51(41)43)54(45)32-12-8-2/h15-30,35H,7-14,31-34,36-37H2,1-6H3/q+1.
What are the key properties of (2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole?
(2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole has a molecular weight of 748.09 g/mol, XLogP of 13.34, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-butoxy-2-[(Z)-3-[(3E)-3-[(Z)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole is sourced from PubChem (CID 146675223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).