[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

C67H89N8O+ — CID 154619437

IUPAC[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
SMILES[C-]#[N+]C(C#N)=C1C(=C2c3c(N)cccc3C(=[N+](CCCCCCCC)CCCCCCCC)c3cccc(N)c32)C(O)=C1c1c2c(N)cccc2c(N(CCCCCCCC)CCCCCCCC)c2cccc(N)c12
InChIInChI=1S/C67H88N8O/c1-6-10-14-18-22-26-42-74(43-27-23-19-15-11-7-2)65-47-34-30-38-51(69)56(47)61(57-48(65)35-31-39-52(57)70)63-60(55(46-68)73-5)64(67(63)76)62-58-49(36-32-40-53(58)71)66(50-37-33-41-54(72)59(50)62)75(44-28-24-20-16-12-8-3)45-29-25-21-17-13-9-4/h30-41H,6-29,42-45,69-72H2,1-4H3/p+1
InChIKeyYRDRJWWKXRDKTQ-UHFFFAOYSA-O
MW1022.50 g/mol
LogP17.22
Rot. Bonds30

About [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

[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 (PubChem CID 154619437) has the molecular formula C67H89N8O+ and a molecular weight of 1022.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID154619437
Molecular FormulaC67H89N8O+
Molecular Weight1022.50 g/mol
Exact Mass1021.72
IUPAC Name[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
SMILES[C-]#[N+]C(C#N)=C1C(=C2c3c(N)cccc3C(=[N+](CCCCCCCC)CCCCCCCC)c3cccc(N)c32)C(O)=C1c1c2c(N)cccc2c(N(CCCCCCCC)CCCCCCCC)c2cccc(N)c12
InChIInChI=1S/C67H88N8O/c1-6-10-14-18-22-26-42-74(43-27-23-19-15-11-7-2)65-47-34-30-38-51(69)56(47)61(57-48(65)35-31-39-52(57)70)63-60(55(46-68)73-5)64(67(63)76)62-58-49(36-32-40-53(58)71)66(50-37-33-41-54(72)59(50)62)75(44-28-24-20-16-12-8-3)45-29-25-21-17-13-9-4/h30-41H,6-29,42-45,69-72H2,1-4H3/p+1
InChIKeyYRDRJWWKXRDKTQ-UHFFFAOYSA-O
XLogP17.22
TPSA158.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.50
LogP ≤ 517.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze [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 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

[10-[4-[cyano(isocyano)methylidene]-3-[10-(dihexylamino)anthracen-9-yl]-2-hydroxycyclobut-2-en-1-ylidene]anthracen-9-ylidene]-dihexylazanium
CID 154619969
(3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
CID 154619442
(3Z)-3-[cyano(isocyano)methylidene]-2-[10-(dipropylamino)anthracen-9-yl]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
CID 154620018
2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol
CID 154620085
2,4-bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol
CID 154619762
[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
(2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile
CID 154620025
2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056054
(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-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile
CID 140607598
(2Z)-2-[2-[[5-[2-[5-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-dodecylthiophen-2-yl]-4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 122527827

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [C-]#[N+]C(C#N)=C1C(=C2c3c(N)cccc3C(=[N+](CCCCCCCC)CCCCCCCC)c3cccc(N)c32)C(O)=C1c1c2c(N)cccc2c(N(CCCCCCCC)CCCCCCCC)c2cccc(N)c12.
What is the InChIKey of [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?
The InChIKey is YRDRJWWKXRDKTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C67H88N8O/c1-6-10-14-18-22-26-42-74(43-27-23-19-15-11-7-2)65-47-34-30-38-51(69)56(47)61(57-48(65)35-31-39-52(57)70)63-60(55(46-68)73-5)64(67(63)76)62-58-49(36-32-40-53(58)71)66(50-37-33-41-54(72)59(50)62)75(44-28-24-20-16-12-8-3)45-29-25-21-17-13-9-4/h30-41H,6-29,42-45,69-72H2,1-4H3/p+1.
What are the key properties of [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?
[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 has a molecular weight of 1022.50 g/mol, XLogP of 17.22, 30 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 154619437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).