2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione

C38H31N4O2+ — CID 167674189

IUPAC2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione
SMILES[C-]#[N+]c1ccc2c3c(cccc13)C(C=c1c(=O)c(=Cc3c4cccc5c(=C=N)ccc(c45)n3CCCC)c1=O)=[N+]2CCCC
InChIInChI=1S/C38H31N4O2/c1-4-6-18-41-31-16-14-23(22-39)24-10-8-12-26(35(24)31)33(41)20-28-37(43)29(38(28)44)21-34-27-13-9-11-25-30(40-3)15-17-32(36(25)27)42(34)19-7-5-2/h8-17,20-21,39H,4-7,18-19H2,1-2H3/q+1/b28-20-,29-21+
InChIKeyGSNICBNWZMJZPM-QFYPEMSYSA-N
MW575.69 g/mol
LogP5.09
Rot. Bonds8

About 2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione

2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione (PubChem CID 167674189) has the molecular formula C38H31N4O2+ and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione.

Molecular Properties

Compound Name2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione
PubChem CID167674189
Molecular FormulaC38H31N4O2+
Molecular Weight575.69 g/mol
Exact Mass575.24
IUPAC Name2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione
SMILES[C-]#[N+]c1ccc2c3c(cccc13)C(C=c1c(=O)c(=Cc3c4cccc5c(=C=N)ccc(c45)n3CCCC)c1=O)=[N+]2CCCC
InChIInChI=1S/C38H31N4O2/c1-4-6-18-41-31-16-14-23(22-39)24-10-8-12-26(35(24)31)33(41)20-28-37(43)29(38(28)44)21-34-27-13-9-11-25-30(40-3)15-17-32(36(25)27)42(34)19-7-5-2/h8-17,20-21,39H,4-7,18-19H2,1-2H3/q+1/b28-20-,29-21+
InChIKeyGSNICBNWZMJZPM-QFYPEMSYSA-N
XLogP5.09
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione 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

(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
4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 171140310
(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
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
(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
(4E)-3-hydroxy-2-[(E)-(4-methyl-9-octyl-3-oxa-9-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),7,11(15),12-pentaen-10-ylidene)methyl]-4-[(4-methyl-9-octyl-3-oxa-9-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),9,11,13-hexaen-10-yl)methylidene]cyclobut-2-en-1-one
CID 169488197
(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
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
6-methyl-2-(2-methylprop-1-enyl)-1-propylbenzo[cd]indol-1-ium;sulfur trioxide
CID 161203922
1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
CID 46783906
2-[(1E)-1-(1-benzylbenzo[cd]indol-2-ylidene)ethyl]-4-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
CID 162781829

Frequently Asked Questions

What is the IUPAC name of 2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione?
The IUPAC name of 2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione (CID 167674189) is 2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione.
What is the SMILES notation for 2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione?
The canonical SMILES for 2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione is [C-]#[N+]c1ccc2c3c(cccc13)C(C=c1c(=O)c(=Cc3c4cccc5c(=C=N)ccc(c45)n3CCCC)c1=O)=[N+]2CCCC.
What is the InChIKey of 2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione?
The InChIKey is GSNICBNWZMJZPM-QFYPEMSYSA-N. The full InChI is InChI=1S/C38H31N4O2/c1-4-6-18-41-31-16-14-23(22-39)24-10-8-12-26(35(24)31)33(41)20-28-37(43)29(38(28)44)21-34-27-13-9-11-25-30(40-3)15-17-32(36(25)27)42(34)19-7-5-2/h8-17,20-21,39H,4-7,18-19H2,1-2H3/q+1/b28-20-,29-21+.
What are the key properties of 2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione?
2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione has a molecular weight of 575.69 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-butyl-6-(iminomethylidene)benzo[cd]indol-2-yl]methylidene]-4-[(1-butyl-6-isocyanobenzo[cd]indol-1-ium-2-yl)methylidene]cyclobutane-1,3-dione is sourced from PubChem (CID 167674189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).