(2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole

C44H50N2O — CID 121322205

IUPAC(2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole
SMILESCCCCCCN1/C(=C/C2N(CCCCCC)c3ccc4ccccc4c3C2(C)Cc2ccccc2)Oc2c1ccc1ccccc21
InChIInChI=1S/C44H50N2O/c1-4-6-8-17-29-45-38-27-25-34-21-13-15-23-36(34)42(38)44(3,32-33-19-11-10-12-20-33)40(45)31-41-46(30-18-9-7-5-2)39-28-26-35-22-14-16-24-37(35)43(39)47-41/h10-16,19-28,31,40H,4-9,17-18,29-30,32H2,1-3H3/b41-31-
InChIKeyUWLOREVSPWIRRP-WMKNYXQDSA-N
MW622.90 g/mol
LogP11.58
Rot. Bonds13

About (2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole

(2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole (PubChem CID 121322205) has the molecular formula C44H50N2O and a molecular weight of 622.90 g/mol. Its IUPAC name is (2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole.

Molecular Properties

Compound Name(2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole
PubChem CID121322205
Molecular FormulaC44H50N2O
Molecular Weight622.90 g/mol
Exact Mass622.39
IUPAC Name(2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole
SMILESCCCCCCN1/C(=C/C2N(CCCCCC)c3ccc4ccccc4c3C2(C)Cc2ccccc2)Oc2c1ccc1ccccc21
InChIInChI=1S/C44H50N2O/c1-4-6-8-17-29-45-38-27-25-34-21-13-15-23-36(34)42(38)44(3,32-33-19-11-10-12-20-33)40(45)31-41-46(30-18-9-7-5-2)39-28-26-35-22-14-16-24-37(35)43(39)47-41/h10-16,19-28,31,40H,4-9,17-18,29-30,32H2,1-3H3/b41-31-
InChIKeyUWLOREVSPWIRRP-WMKNYXQDSA-N
XLogP11.58
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.90
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 58683353
2-[4-hydroxy-5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-1-enyl]-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 90869184
3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
CID 59898916
acetaldehyde;formaldehyde;(2Z)-3-hexyl-2-[(2E,4E,6E)-7-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indole
CID 144810967
6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid
CID 72526432
(2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 89424734
1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole
CID 123796792
3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid
CID 143968225
2-ethyl-1,1,2-trimethyl-3-pentylbenzo[e]indole
CID 138741409
3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium
CID 58058255
1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium
CID 123312038
(5Z)-5-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1-dimethyl-3-octylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 59687361

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole?
The IUPAC name of (2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole (CID 121322205) is (2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole.
What is the SMILES notation for (2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole?
The canonical SMILES for (2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole is CCCCCCN1/C(=C/C2N(CCCCCC)c3ccc4ccccc4c3C2(C)Cc2ccccc2)Oc2c1ccc1ccccc21.
What is the InChIKey of (2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole?
The InChIKey is UWLOREVSPWIRRP-WMKNYXQDSA-N. The full InChI is InChI=1S/C44H50N2O/c1-4-6-8-17-29-45-38-27-25-34-21-13-15-23-36(34)42(38)44(3,32-33-19-11-10-12-20-33)40(45)31-41-46(30-18-9-7-5-2)39-28-26-35-22-14-16-24-37(35)43(39)47-41/h10-16,19-28,31,40H,4-9,17-18,29-30,32H2,1-3H3/b41-31-.
What are the key properties of (2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole?
(2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole has a molecular weight of 622.90 g/mol, XLogP of 11.58, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-benzyl-3-hexyl-1-methyl-2H-benzo[e]indol-2-yl)methylidene]-3-hexylbenzo[g][1,3]benzoxazole is sourced from PubChem (CID 121322205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).