[10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium

C59H69N4O+ — CID 154619969

IUPAC[10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium
SMILES[C-]#[N+]C(C#N)=C1C(=C2c3ccccc3C(=[N+](CCCCCC)CCCCCC)c3ccccc32)C(O)=C1c1c2ccccc2c(N(CCCCCC)CCCCCC)c2ccccc12
InChIInChI=1S/C59H68N4O/c1-6-10-14-26-38-62(39-27-15-11-7-2)57-47-34-22-18-30-43(47)52(44-31-19-23-35-48(44)57)55-54(51(42-60)61-5)56(59(55)64)53-45-32-20-24-36-49(45)58(50-37-25-21-33-46(50)53)63(40-28-16-12-8-3)41-29-17-13-9-4/h18-25,30-37H,6-17,26-29,38-41H2,1-4H3/p+1
InChIKeyUGRCNYXECRWURC-UHFFFAOYSA-O
MW850.23 g/mol
LogP15.77
Rot. Bonds22

About [10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium

[10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium (PubChem CID 154619969) has the molecular formula C59H69N4O+ and a molecular weight of 850.23 g/mol. Its IUPAC name is [10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium.

Molecular Properties

Compound Name[10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium
PubChem CID154619969
Molecular FormulaC59H69N4O+
Molecular Weight850.23 g/mol
Exact Mass849.55
IUPAC Name[10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium
SMILES[C-]#[N+]C(C#N)=C1C(=C2c3ccccc3C(=[N+](CCCCCC)CCCCCC)c3ccccc32)C(O)=C1c1c2ccccc2c(N(CCCCCC)CCCCCC)c2ccccc12
InChIInChI=1S/C59H68N4O/c1-6-10-14-26-38-62(39-27-15-11-7-2)57-47-34-22-18-30-43(47)52(44-31-19-23-35-48(44)57)55-54(51(42-60)61-5)56(59(55)64)53-45-32-20-24-36-49(45)58(50-37-25-21-33-46(50)53)63(40-28-16-12-8-3)41-29-17-13-9-4/h18-25,30-37H,6-17,26-29,38-41H2,1-4H3/p+1
InChIKeyUGRCNYXECRWURC-UHFFFAOYSA-O
XLogP15.77
TPSA54.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.23
LogP ≤ 515.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4,5-diamino-10-[4-[cyano(isocyano)methylidene]-3-[1,8-diamino-10-(dioctylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dioctylazanium
CID 154619437
(3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
CID 154620018
(3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
CID 154619442
[10-[(4E)-4-[cyano(isocyano)methylidene]-2-hydroxy-3-(8-hydroxy-1,3-dimethyl-2H-benzo[e]perimidin-7-yl)cyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dimethylazanium
CID 154620033
2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056054
2,4-bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol
CID 154619762
(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]-2-isocyanoacetonitrile
CID 123814883
2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056174
(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 140737466
2-(dioctadecylamino)phenol
CID 67178725
(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile
CID 123285719
2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol
CID 154619670

Frequently Asked Questions

What is the IUPAC name of [10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium?
The IUPAC name of [10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium (CID 154619969) is [10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium.
What is the SMILES notation for [10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium?
The canonical SMILES for [10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium is [C-]#[N+]C(C#N)=C1C(=C2c3ccccc3C(=[N+](CCCCCC)CCCCCC)c3ccccc32)C(O)=C1c1c2ccccc2c(N(CCCCCC)CCCCCC)c2ccccc12.
What is the InChIKey of [10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium?
The InChIKey is UGRCNYXECRWURC-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H68N4O/c1-6-10-14-26-38-62(39-27-15-11-7-2)57-47-34-22-18-30-43(47)52(44-31-19-23-35-48(44)57)55-54(51(42-60)61-5)56(59(55)64)53-45-32-20-24-36-49(45)58(50-37-25-21-33-46(50)53)63(40-28-16-12-8-3)41-29-17-13-9-4/h18-25,30-37H,6-17,26-29,38-41H2,1-4H3/p+1.
What are the key properties of [10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium?
[10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium has a molecular weight of 850.23 g/mol, XLogP of 15.77, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium is sourced from PubChem (CID 154619969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).