(2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane

C69H38AlF6N7O3 — CID 160838698

IUPAC(2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2cc(C)cc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C42H20F6N4.3C9H7NO.Al/c1-21-9-22(2)11-25(10-21)23-5-7-29-31-17-36-32(18-35(31)39(33(29)14-23)37(19-49)51-3)30-8-6-24(15-34(30)40(36)38(20-50)52-4)26-12-27(41(43,44)45)16-28(13-26)42(46,47)48;3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h5-18H,1-2H3;3*1-6,11H;/q;;;;+3/p-3/b39-37+,40-38-;;;;
InChIKeySHSVZCLXKBZHAT-RMCQLKHOSA-K
MW1154.08 g/mol
LogP17.89
Rot. Bonds8

About (2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane

(2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane (PubChem CID 160838698) has the molecular formula C69H38AlF6N7O3 and a molecular weight of 1154.08 g/mol. Its IUPAC name is (2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane.

Molecular Properties

Compound Name(2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane
PubChem CID160838698
Molecular FormulaC69H38AlF6N7O3
Molecular Weight1154.08 g/mol
Exact Mass1153.28
IUPAC Name(2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2cc(C)cc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C42H20F6N4.3C9H7NO.Al/c1-21-9-22(2)11-25(10-21)23-5-7-29-31-17-36-32(18-35(31)39(33(29)14-23)37(19-49)51-3)30-8-6-24(15-34(30)40(36)38(20-50)52-4)26-12-27(41(43,44)45)16-28(13-26)42(46,47)48;3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h5-18H,1-2H3;3*1-6,11H;/q;;;;+3/p-3/b39-37+,40-38-;;;;
InChIKeySHSVZCLXKBZHAT-RMCQLKHOSA-K
XLogP17.89
TPSA122.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.08
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[6-[3,5-Bis(trifluoromethyl)phenyl]naphthalen-2-yl]oxy-bis[(2-methylquinolin-8-yl)oxy]alumane
CID 57831695
Tris[(5-fluoroquinolin-8-yl)oxy]alumane
CID 58090173
(5-Fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane
CID 59288622
Bis(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);2-methylquinolin-8-ol;quinolin-8-ol
CID 158262844
5,7-Bis(4-methylphenyl)quinolin-8-ol;5,7-bis[4-(trifluoromethyl)phenyl]quinolin-8-ol;dioxotungsten;7-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]quinolin-8-ol
CID 160581931
5,7-Bis(4-methylphenyl)quinolin-8-ol;5,7-bis[4-(trifluoromethyl)phenyl]quinolin-8-ol;bis(5,7-dinaphthalen-1-ylquinolin-8-ol);bis(dioxotungsten)
CID 161054806
Tricopper;hexakis(5,7-dimethylquinolin-8-olate)
CID 139040557
Tetrakis(quinolin-8-olato-kappa^2^N,O)hafnium(IV) toluene disolvate
CID 139077805
(2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 139199172
CID 20599405
CID 20599405
Tris(benzo[f]quinolin-5-yloxy)alumane
CID 20608027
Tris[(5-phenylquinolin-8-yl)oxy]alumane
CID 20608030

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane?
The IUPAC name of (2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane (CID 160838698) is (2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane.
What is the SMILES notation for (2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane?
The canonical SMILES for (2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane is [C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2cc(C)cc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of (2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane?
The InChIKey is SHSVZCLXKBZHAT-RMCQLKHOSA-K. The full InChI is InChI=1S/C42H20F6N4.3C9H7NO.Al/c1-21-9-22(2)11-25(10-21)23-5-7-29-31-17-36-32(18-35(31)39(33(29)14-23)37(19-49)51-3)30-8-6-24(15-34(30)40(36)38(20-50)52-4)26-12-27(41(43,44)45)16-28(13-26)42(46,47)48;3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h5-18H,1-2H3;3*1-6,11H;/q;;;;+3/p-3/b39-37+,40-38-;;;;.
What are the key properties of (2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane?
(2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane has a molecular weight of 1154.08 g/mol, XLogP of 17.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(12Z)-2-[3,5-bis(trifluoromethyl)phenyl]-12-[cyano(isocyano)methylidene]-8-(3,5-dimethylphenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;tri(quinolin-8-yloxy)alumane is sourced from PubChem (CID 160838698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).