(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one

C54H20N8O2 — CID 159353339

IUPAC(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one
SMILES[C-]#[N+]C1=C(c2ccc3c(c2)/C(=C(\C#N)[N+]#[C-])c2cc([N+]#[C-])ccc2-3)/C(=C(/C#N)[N+]#[C-])c2ccccc21.[C-]#[N+]C1=C(c2ccc3c(c2)C(=O)c2cc([N+]#[C-])ccc2-3)C(=O)c2ccccc21
InChIInChI=1S/C30H10N6.C24H10N2O2/c1-33-18-10-12-20-19-11-9-17(13-23(19)28(24(20)14-18)25(15-31)34-2)27-29(26(16-32)35-3)21-7-5-6-8-22(21)30(27)36-4;1-25-14-8-10-16-15-9-7-13(11-19(15)23(27)20(16)12-14)21-22(26-2)17-5-3-4-6-18(17)24(21)28/h5-14H;3-12H/b28-25-,29-26-;
InChIKeyLHPLNMLVWQWUAN-DMRYABKASA-N
MW812.81 g/mol
LogP12.81
Rot. Bonds2

About (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one

(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one (PubChem CID 159353339) has the molecular formula C54H20N8O2 and a molecular weight of 812.81 g/mol. Its IUPAC name is (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one.

Molecular Properties

Compound Name(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one
PubChem CID159353339
Molecular FormulaC54H20N8O2
Molecular Weight812.81 g/mol
Exact Mass812.17
IUPAC Name(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one
SMILES[C-]#[N+]C1=C(c2ccc3c(c2)/C(=C(\C#N)[N+]#[C-])c2cc([N+]#[C-])ccc2-3)/C(=C(/C#N)[N+]#[C-])c2ccccc21.[C-]#[N+]C1=C(c2ccc3c(c2)C(=O)c2cc([N+]#[C-])ccc2-3)C(=O)c2ccccc21
InChIInChI=1S/C30H10N6.C24H10N2O2/c1-33-18-10-12-20-19-11-9-17(13-23(19)28(24(20)14-18)25(15-31)34-2)27-29(26(16-32)35-3)21-7-5-6-8-22(21)30(27)36-4;1-25-14-8-10-16-15-9-7-13(11-19(15)23(27)20(16)12-14)21-22(26-2)17-5-3-4-6-18(17)24(21)28/h5-14H;3-12H/b28-25-,29-26-;
InChIKeyLHPLNMLVWQWUAN-DMRYABKASA-N
XLogP12.81
TPSA107.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.81
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethyl)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 140872807
(2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 140872818
(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile
CID 140872804
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile
CID 153489524
(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-fluorofluoren-9-ylidene]-2-isocyanoacetonitrile
CID 140872795
(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyano-6-methylinden-1-ylidene]-2-isocyanoacetonitrile
CID 159803694
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile
CID 161460886
(2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile
CID 140872812
5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile
CID 153489575
(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethyl)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 158830536
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
CID 58509815
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one?
The IUPAC name of (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one (CID 159353339) is (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one.
What is the SMILES notation for (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one?
The canonical SMILES for (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one is [C-]#[N+]C1=C(c2ccc3c(c2)/C(=C(\C#N)[N+]#[C-])c2cc([N+]#[C-])ccc2-3)/C(=C(/C#N)[N+]#[C-])c2ccccc21.[C-]#[N+]C1=C(c2ccc3c(c2)C(=O)c2cc([N+]#[C-])ccc2-3)C(=O)c2ccccc21.
What is the InChIKey of (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one?
The InChIKey is LHPLNMLVWQWUAN-DMRYABKASA-N. The full InChI is InChI=1S/C30H10N6.C24H10N2O2/c1-33-18-10-12-20-19-11-9-17(13-23(19)28(24(20)14-18)25(15-31)34-2)27-29(26(16-32)35-3)21-7-5-6-8-22(21)30(27)36-4;1-25-14-8-10-16-15-9-7-13(11-19(15)23(27)20(16)12-14)21-22(26-2)17-5-3-4-6-18(17)24(21)28/h5-14H;3-12H/b28-25-,29-26-;.
What are the key properties of (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one?
(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one has a molecular weight of 812.81 g/mol, XLogP of 12.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-isocyanofluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;2-isocyano-7-(1-isocyano-3-oxoinden-2-yl)fluoren-9-one is sourced from PubChem (CID 159353339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).