2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine

C34H25F2N3S — CID 157428693

IUPAC2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine
SMILESCC(C)(C)c1ccc(N2c3ccccc3-c3cccc4c(-c5ccc(C=C(C#N)C#N)s5)ccc2c34)cc1.FF
InChIInChI=1S/C34H25N3S.F2/c1-34(2,3)23-11-13-24(14-12-23)37-30-10-5-4-7-26(30)28-8-6-9-29-27(16-17-31(37)33(28)29)32-18-15-25(38-32)19-22(20-35)21-36;1-2/h4-19H,1-3H3;
InChIKeyBQGRHAAZQQEDJR-UHFFFAOYSA-N
MW545.66 g/mol
LogP10.59
Rot. Bonds3

About 2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine

2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine (PubChem CID 157428693) has the molecular formula C34H25F2N3S and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine.

Molecular Properties

Compound Name2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine
PubChem CID157428693
Molecular FormulaC34H25F2N3S
Molecular Weight545.66 g/mol
Exact Mass545.17
IUPAC Name2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine
SMILESCC(C)(C)c1ccc(N2c3ccccc3-c3cccc4c(-c5ccc(C=C(C#N)C#N)s5)ccc2c34)cc1.FF
InChIInChI=1S/C34H25N3S.F2/c1-34(2,3)23-11-13-24(14-12-23)37-30-10-5-4-7-26(30)28-8-6-9-29-27(16-17-31(37)33(28)29)32-18-15-25(38-32)19-22(20-35)21-36;1-2/h4-19H,1-3H3;
InChIKeyBQGRHAAZQQEDJR-UHFFFAOYSA-N
XLogP10.59
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine with MolForge

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Related Compounds

2-[[5-[12-(3,5-ditert-butylphenyl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-16-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 138552124
2-[[5-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 177465509
2-[[5-[4-fluoro-8-(4-fluorophenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 138551655
2-[[2-[8-(4-ethylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]-1,3-oxazol-5-yl]methylidene]propanedinitrile
CID 138552145
(E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid
CID 101466533
8-(4-cyanophenyl)-12-[(1,3-dioxoinden-2-ylidene)methyl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4-carbonitrile
CID 138552114
2-[[5-[3-[4-(dimethylamino)phenyl]-2-benzothiophen-1-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 11718538
14-chloro-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 129092357
6-tert-butyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one
CID 58320782
5-(4-tert-butylphenyl)-10-phenylphenazine
CID 90180989
7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene
CID 171740600
14-[4-[5-[5-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 22960200

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine?
The IUPAC name of 2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine (CID 157428693) is 2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine.
What is the SMILES notation for 2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine?
The canonical SMILES for 2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine is CC(C)(C)c1ccc(N2c3ccccc3-c3cccc4c(-c5ccc(C=C(C#N)C#N)s5)ccc2c34)cc1.FF.
What is the InChIKey of 2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine?
The InChIKey is BQGRHAAZQQEDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3S.F2/c1-34(2,3)23-11-13-24(14-12-23)37-30-10-5-4-7-26(30)28-8-6-9-29-27(16-17-31(37)33(28)29)32-18-15-25(38-32)19-22(20-35)21-36;1-2/h4-19H,1-3H3;.
What are the key properties of 2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine?
2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine has a molecular weight of 545.66 g/mol, XLogP of 10.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[8-(4-tert-butylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile;molecular fluorine is sourced from PubChem (CID 157428693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).