(9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile

C23H11N3O4S2 — CID 10647505

IUPAC(9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=C1\C=C(c2ccccc2)SS1
InChIInChI=1S/C23H11N3O4S2/c24-12-14-8-16(26(29)30)10-19-22(14)17-7-6-15(25(27)28)9-18(17)23(19)21-11-20(31-32-21)13-4-2-1-3-5-13/h1-11H/b23-21-
InChIKeyBPUKIGAQGMWASE-LNVKXUELSA-N
MW457.49 g/mol
LogP6.55
Rot. Bonds3

About (9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile

(9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile (PubChem CID 10647505) has the molecular formula C23H11N3O4S2 and a molecular weight of 457.49 g/mol. Its IUPAC name is (9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile.

Molecular Properties

Compound Name(9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile
PubChem CID10647505
Molecular FormulaC23H11N3O4S2
Molecular Weight457.49 g/mol
Exact Mass457.02
IUPAC Name(9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=C1\C=C(c2ccccc2)SS1
InChIInChI=1S/C23H11N3O4S2/c24-12-14-8-16(26(29)30)10-19-22(14)17-7-6-15(25(27)28)9-18(17)23(19)21-11-20(31-32-21)13-4-2-1-3-5-13/h1-11H/b23-21-
InChIKeyBPUKIGAQGMWASE-LNVKXUELSA-N
XLogP6.55
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate
CID 6050404
4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
CID 11197319
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-cyano-4-nitrophenolate
CID 15373227
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
2-(4-hydroxyphenyl)-5-nitrobenzonitrile
CID 23508482
5-nitro-2-phenylbenzoyl chloride
CID 21406523
2-hydroxy-4-(3-nitrophenyl)benzonitrile
CID 53219988
2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile
CID 7159064
4-nitro-2-(5-nitro-2-phenylphenyl)sulfonyl-1-phenylbenzene
CID 141390803
2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile
CID 170434271

Frequently Asked Questions

What is the IUPAC name of (9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile?
The IUPAC name of (9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile (CID 10647505) is (9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile.
What is the SMILES notation for (9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile?
The canonical SMILES for (9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile is N#Cc1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=C1\C=C(c2ccccc2)SS1.
What is the InChIKey of (9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile?
The InChIKey is BPUKIGAQGMWASE-LNVKXUELSA-N. The full InChI is InChI=1S/C23H11N3O4S2/c24-12-14-8-16(26(29)30)10-19-22(14)17-7-6-15(25(27)28)9-18(17)23(19)21-11-20(31-32-21)13-4-2-1-3-5-13/h1-11H/b23-21-.
What are the key properties of (9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile?
(9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile has a molecular weight of 457.49 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-2,7-dinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carbonitrile is sourced from PubChem (CID 10647505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).