(3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate

C47H44N4O — CID 154620018

IUPAC(3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
SMILES[C-]#[N+]/C(C#N)=C1\C(=C2c3ccccc3C(=[N+](CCC)CCC)c3ccccc32)C([O-])=C1c1c2ccccc2c(N(CCC)CCC)c2ccccc12
InChIInChI=1S/C47H44N4O/c1-6-26-50(27-7-2)45-35-22-14-10-18-31(35)40(32-19-11-15-23-36(32)45)43-42(39(30-48)49-5)44(47(43)52)41-33-20-12-16-24-37(33)46(51(28-8-3)29-9-4)38-25-17-13-21-34(38)41/h10-25H,6-9,26-29H2,1-4H3
InChIKeyFRFIZLUZANIXIB-UHFFFAOYSA-N
MW680.90 g/mol
LogP9.89
Rot. Bonds10

About (3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate

(3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate (PubChem CID 154620018) has the molecular formula C47H44N4O and a molecular weight of 680.90 g/mol. Its IUPAC name is (3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate.

Molecular Properties

Compound Name(3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
PubChem CID154620018
Molecular FormulaC47H44N4O
Molecular Weight680.90 g/mol
Exact Mass680.35
IUPAC Name(3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
SMILES[C-]#[N+]/C(C#N)=C1\C(=C2c3ccccc3C(=[N+](CCC)CCC)c3ccccc32)C([O-])=C1c1c2ccccc2c(N(CCC)CCC)c2ccccc12
InChIInChI=1S/C47H44N4O/c1-6-26-50(27-7-2)45-35-22-14-10-18-31(35)40(32-19-11-15-23-36(32)45)43-42(39(30-48)49-5)44(47(43)52)41-33-20-12-16-24-37(33)46(51(28-8-3)29-9-4)38-25-17-13-21-34(38)41/h10-25H,6-9,26-29H2,1-4H3
InChIKeyFRFIZLUZANIXIB-UHFFFAOYSA-N
XLogP9.89
TPSA57.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
CID 154619442
[10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium
CID 154619969
2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
CID 155054257
[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
[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
[3-(dipropylamino)isoindol-1-ylidene]-dipropylazanium
CID 2305439
(2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile
CID 155626958
2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate
CID 154619783
2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris(N-phenylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]propanedinitrile
CID 59111758
(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-(4-methylphenyl)iminoinden-1-ylidene]-2-isocyanoacetonitrile
CID 20816602
(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2,2-dimethyl-4-methylidenecyclobutylidene]-2-isocyanoacetonitrile;(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-methylideneinden-1-ylidene]-2-isocyanoacetonitrile
CID 90981191
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59707662

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate?
The IUPAC name of (3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate (CID 154620018) is (3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate.
What is the SMILES notation for (3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate?
The canonical SMILES for (3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate is [C-]#[N+]/C(C#N)=C1\C(=C2c3ccccc3C(=[N+](CCC)CCC)c3ccccc32)C([O-])=C1c1c2ccccc2c(N(CCC)CCC)c2ccccc12.
What is the InChIKey of (3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate?
The InChIKey is FRFIZLUZANIXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N4O/c1-6-26-50(27-7-2)45-35-22-14-10-18-31(35)40(32-19-11-15-23-36(32)45)43-42(39(30-48)49-5)44(47(43)52)41-33-20-12-16-24-37(33)46(51(28-8-3)29-9-4)38-25-17-13-21-34(38)41/h10-25H,6-9,26-29H2,1-4H3.
What are the key properties of (3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate?
(3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate has a molecular weight of 680.90 g/mol, XLogP of 9.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate is sourced from PubChem (CID 154620018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).