(5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile

C28H10N6 — CID 160880778

IUPAC(5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile
SMILES[C-]#[N+]/C(C#N)=c1/c2c(/c(=C(\C#N)[N+]#[C-])c3c1-c1cc([N+]#[C-])ccc1C3)-c1cc(C#N)ccc1C2
InChIInChI=1S/C28H10N6/c1-32-18-7-6-17-10-22-26(20(17)11-18)28(24(14-31)34-3)21-9-16-5-4-15(12-29)8-19(16)25(21)27(22)23(13-30)33-2/h4-8,11H,9-10H2/b27-23+,28-24-
InChIKeySMZQMRBVJHFCFS-YFMKTMAWSA-N
MW430.43 g/mol
LogP4.35
Rot. Bonds

About (5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile

(5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile (PubChem CID 160880778) has the molecular formula C28H10N6 and a molecular weight of 430.43 g/mol. Its IUPAC name is (5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile.

Molecular Properties

Compound Name(5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile
PubChem CID160880778
Molecular FormulaC28H10N6
Molecular Weight430.43 g/mol
Exact Mass430.10
IUPAC Name(5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile
SMILES[C-]#[N+]/C(C#N)=c1/c2c(/c(=C(\C#N)[N+]#[C-])c3c1-c1cc([N+]#[C-])ccc1C3)-c1cc(C#N)ccc1C2
InChIInChI=1S/C28H10N6/c1-32-18-7-6-17-10-22-26(20(17)11-18)28(24(14-31)34-3)21-9-16-5-4-15(12-29)8-19(16)25(21)27(22)23(13-30)33-2/h4-8,11H,9-10H2/b27-23+,28-24-
InChIKeySMZQMRBVJHFCFS-YFMKTMAWSA-N
XLogP4.35
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-3-(3,5-difluoro-4-methylphenyl)-7-[3,5-difluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile
CID 161266108
(2E)-2-[(5E)-5-[cyano(isocyano)methylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-8-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-10,12-dihydroindeno[2,1-b]fluoren-11-ylidene]-2-isocyanoacetonitrile
CID 158558416
3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile
CID 58947599
10-isocyanotriphenylene-2,6-dicarbonitrile
CID 59565898
2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile
CID 72576976
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile
CID 153489524
7-isocyano-1,2,3,4-tetramethyl-9H-fluorene
CID 159564863
5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile
CID 123830283
4-(4-isocyanophenyl)benzonitrile
CID 22899905
ethane;3-isocyanobenzonitrile
CID 91199216
10-oxo-9H-anthracene-2,6-dicarbonitrile
CID 154632317
2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile
CID 159051114

Frequently Asked Questions

What is the IUPAC name of (5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile?
The IUPAC name of (5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile (CID 160880778) is (5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile.
What is the SMILES notation for (5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile?
The canonical SMILES for (5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile is [C-]#[N+]/C(C#N)=c1/c2c(/c(=C(\C#N)[N+]#[C-])c3c1-c1cc([N+]#[C-])ccc1C3)-c1cc(C#N)ccc1C2.
What is the InChIKey of (5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile?
The InChIKey is SMZQMRBVJHFCFS-YFMKTMAWSA-N. The full InChI is InChI=1S/C28H10N6/c1-32-18-7-6-17-10-22-26(20(17)11-18)28(24(14-31)34-3)21-9-16-5-4-15(12-29)8-19(16)25(21)27(22)23(13-30)33-2/h4-8,11H,9-10H2/b27-23+,28-24-.
What are the key properties of (5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile?
(5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile has a molecular weight of 430.43 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,11E)-5,11-bis[cyano(isocyano)methylidene]-3-isocyano-6,12-dihydroindeno[1,2-b]fluorene-9-carbonitrile is sourced from PubChem (CID 160880778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).