S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate

C46H22N4O4S3 — CID 21040492

IUPACS-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate
SMILES[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c(C(=O)Sc3ccc(S(=O)(=O)c4ccc(SC(=O)c5cccc6c5-c5ccccc5/C6=C(/C#N)[N+]#[C-])cc4)cc3)cccc21
InChIInChI=1S/C46H22N4O4S3/c1-49-39(25-47)43-33-11-5-3-9-31(33)41-35(43)13-7-15-37(41)45(51)55-27-17-21-29(22-18-27)57(53,54)30-23-19-28(20-24-30)56-46(52)38-16-8-14-36-42(38)32-10-4-6-12-34(32)44(36)40(26-48)50-2/h3-24H/b43-39-,44-40+
InChIKeyMDBWLRQKAJXVMN-ZQAWYUPNSA-N
MW790.91 g/mol
LogP10.75
Rot. Bonds6

About S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate

S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate (PubChem CID 21040492) has the molecular formula C46H22N4O4S3 and a molecular weight of 790.91 g/mol. Its IUPAC name is S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate.

Molecular Properties

Compound NameS-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate
PubChem CID21040492
Molecular FormulaC46H22N4O4S3
Molecular Weight790.91 g/mol
Exact Mass790.08
IUPAC NameS-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate
SMILES[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c(C(=O)Sc3ccc(S(=O)(=O)c4ccc(SC(=O)c5cccc6c5-c5ccccc5/C6=C(/C#N)[N+]#[C-])cc4)cc3)cccc21
InChIInChI=1S/C46H22N4O4S3/c1-49-39(25-47)43-33-11-5-3-9-31(33)41-35(43)13-7-15-37(41)45(51)55-27-17-21-29(22-18-27)57(53,54)30-23-19-28(20-24-30)56-46(52)38-16-8-14-36-42(38)32-10-4-6-12-34(32)44(36)40(26-48)50-2/h3-24H/b43-39-,44-40+
InChIKeyMDBWLRQKAJXVMN-ZQAWYUPNSA-N
XLogP10.75
TPSA124.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.91
LogP ≤ 510.75
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
CID 159248506
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
CID 58301272
[2-ethyl-4-[2-[(9Z)-9-(1-isocyanoethylidene)fluoren-4-yl]oxy-2-oxoethyl]hex-5-enyl] (9E)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
CID 161462948
(2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[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),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile
CID 158309627
(2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile
CID 59942900
2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
CID 72572181
(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
(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-(4-methylphenyl)iminoinden-1-ylidene]-2-isocyanoacetonitrile
CID 20816602
6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;fluoren-9-one;2-fluoren-9-ylidene-2-isocyanoacetonitrile;nitromethane;4-(4-oxocyclohexa-2,5-dien-1-yl)cyclohexa-2,5-dien-1-one;propane
CID 159866913
(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
(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile
CID 59194421
2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile
CID 76826386

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate?
The IUPAC name of S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate (CID 21040492) is S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate.
What is the SMILES notation for S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate?
The canonical SMILES for S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate is [C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c(C(=O)Sc3ccc(S(=O)(=O)c4ccc(SC(=O)c5cccc6c5-c5ccccc5/C6=C(/C#N)[N+]#[C-])cc4)cc3)cccc21.
What is the InChIKey of S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate?
The InChIKey is MDBWLRQKAJXVMN-ZQAWYUPNSA-N. The full InChI is InChI=1S/C46H22N4O4S3/c1-49-39(25-47)43-33-11-5-3-9-31(33)41-35(43)13-7-15-37(41)45(51)55-27-17-21-29(22-18-27)57(53,54)30-23-19-28(20-24-30)56-46(52)38-16-8-14-36-42(38)32-10-4-6-12-34(32)44(36)40(26-48)50-2/h3-24H/b43-39-,44-40+.
What are the key properties of S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate?
S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate has a molecular weight of 790.91 g/mol, XLogP of 10.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate is sourced from PubChem (CID 21040492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).