(2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole

C45H50ClNO2 — CID 126590509

IUPAC(2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
SMILESC=C(/C=C/C1=C(Cl)/C(=C/C=c2\c3cccc4c(OCCCC)ccc(c43)n2CCCC)CC1)c1cccc2c(OCCCC)ccc(C)c12
InChIInChI=1S/C45H50ClNO2/c1-6-9-28-47-39(36-15-13-17-38-42(49-30-11-8-3)27-25-40(47)44(36)38)24-23-34-22-21-33(45(34)46)20-18-31(4)35-14-12-16-37-41(48-29-10-7-2)26-19-32(5)43(35)37/h12-20,23-27H,4,6-11,21-22,28-30H2,1-3,5H3/b20-18+,34-23+,39-24+
InChIKeyAGUZPKQERAAUHJ-ACEAAPJQSA-N
MW672.35 g/mol
LogP12.40
Rot. Bonds15

About (2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole

(2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole (PubChem CID 126590509) has the molecular formula C45H50ClNO2 and a molecular weight of 672.35 g/mol. Its IUPAC name is (2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole.

Molecular Properties

Compound Name(2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
PubChem CID126590509
Molecular FormulaC45H50ClNO2
Molecular Weight672.35 g/mol
Exact Mass671.35
IUPAC Name(2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
SMILESC=C(/C=C/C1=C(Cl)/C(=C/C=c2\c3cccc4c(OCCCC)ccc(c43)n2CCCC)CC1)c1cccc2c(OCCCC)ccc(C)c12
InChIInChI=1S/C45H50ClNO2/c1-6-9-28-47-39(36-15-13-17-38-42(49-30-11-8-3)27-25-40(47)44(36)38)24-23-34-22-21-33(45(34)46)20-18-31(4)35-14-12-16-37-41(48-29-10-7-2)26-19-32(5)43(35)37/h12-20,23-27H,4,6-11,21-22,28-30H2,1-3,5H3/b20-18+,34-23+,39-24+
InChIKeyAGUZPKQERAAUHJ-ACEAAPJQSA-N
XLogP12.40
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.35
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone
CID 163754598
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
(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
(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
5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
CID 153280722
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
3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid
CID 122536627
(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
(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)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-6-phenylsulfanylbenzo[cd]indole
CID 126579359
(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
(2E)-2-[(2Z)-2-[2-(4-methylphenyl)sulfanyl-3-[(E)-2-(1-octylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-octylbenzo[cd]indole
CID 177419975

Frequently Asked Questions

What is the IUPAC name of (2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole?
The IUPAC name of (2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole (CID 126590509) is (2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole.
What is the SMILES notation for (2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole?
The canonical SMILES for (2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole is C=C(/C=C/C1=C(Cl)/C(=C/C=c2\c3cccc4c(OCCCC)ccc(c43)n2CCCC)CC1)c1cccc2c(OCCCC)ccc(C)c12.
What is the InChIKey of (2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole?
The InChIKey is AGUZPKQERAAUHJ-ACEAAPJQSA-N. The full InChI is InChI=1S/C45H50ClNO2/c1-6-9-28-47-39(36-15-13-17-38-42(49-30-11-8-3)27-25-40(47)44(36)38)24-23-34-22-21-33(45(34)46)20-18-31(4)35-14-12-16-37-41(48-29-10-7-2)26-19-32(5)43(35)37/h12-20,23-27H,4,6-11,21-22,28-30H2,1-3,5H3/b20-18+,34-23+,39-24+.
What are the key properties of (2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole?
(2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole has a molecular weight of 672.35 g/mol, XLogP of 12.40, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-butoxy-2-[(2E)-2-[3-[(1E)-3-(5-butoxy-8-methylnaphthalen-1-yl)buta-1,3-dienyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole is sourced from PubChem (CID 126590509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).