ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile

C43H33N — CID 144925061

IUPACethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile
SMILESC=C/C(C#N)=C\Cc1ccc(-c2ccc3c(c2)-c2c(ccc4ccccc24)C32c3ccccc3-c3ccccc32)cc1.CC
InChIInChI=1S/C41H27N.C2H6/c1-2-27(26-42)15-16-28-17-19-29(20-18-28)31-22-23-38-35(25-31)40-32-10-4-3-9-30(32)21-24-39(40)41(38)36-13-7-5-11-33(36)34-12-6-8-14-37(34)41;1-2/h2-15,17-25H,1,16H2;1-2H3/b27-15+;
InChIKeySMHMBMVEYPBKGI-VVGWLSNUSA-N
MW563.74 g/mol
LogP11.05
Rot. Bonds4

About ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile

ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile (PubChem CID 144925061) has the molecular formula C43H33N and a molecular weight of 563.74 g/mol. Its IUPAC name is ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile.

Molecular Properties

Compound Nameethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile
PubChem CID144925061
Molecular FormulaC43H33N
Molecular Weight563.74 g/mol
Exact Mass563.26
IUPAC Nameethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile
SMILESC=C/C(C#N)=C\Cc1ccc(-c2ccc3c(c2)-c2c(ccc4ccccc24)C32c3ccccc3-c3ccccc32)cc1.CC
InChIInChI=1S/C41H27N.C2H6/c1-2-27(26-42)15-16-28-17-19-29(20-18-28)31-22-23-38-35(25-31)40-32-10-4-3-9-30(32)21-24-39(40)41(38)36-13-7-5-11-33(36)34-12-6-8-14-37(34)41;1-2/h2-15,17-25H,1,16H2;1-2H3/b27-15+;
InChIKeySMHMBMVEYPBKGI-VVGWLSNUSA-N
XLogP11.05
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile
CID 144924907
5-(3-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)pyridine-3-carbonitrile
CID 118397292
17'-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 140961837
9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 144924442
10-ethenyl-9-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 145353420
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-3-ylpyrimidine
CID 155186130
3'-(9H-fluoren-4-yl)spiro[benzo[c]fluorene-7,9'-fluorene]
CID 158727165
trimethyl-[4-[4-[4-(4-spiro[benzo[g]fluorene-7,9'-fluorene]-9-ylphenyl)phenyl]-6-(4-trimethylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane
CID 177087826
10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine
CID 145353137
2,4-bis(3-phenylphenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 134574249
N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine
CID 145276633
N,N-bis(4-phenylphenyl)spiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 134193953

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile?
The IUPAC name of ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile (CID 144925061) is ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile.
What is the SMILES notation for ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile?
The canonical SMILES for ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile is C=C/C(C#N)=C\Cc1ccc(-c2ccc3c(c2)-c2c(ccc4ccccc24)C32c3ccccc3-c3ccccc32)cc1.CC.
What is the InChIKey of ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile?
The InChIKey is SMHMBMVEYPBKGI-VVGWLSNUSA-N. The full InChI is InChI=1S/C41H27N.C2H6/c1-2-27(26-42)15-16-28-17-19-29(20-18-28)31-22-23-38-35(25-31)40-32-10-4-3-9-30(32)21-24-39(40)41(38)36-13-7-5-11-33(36)34-12-6-8-14-37(34)41;1-2/h2-15,17-25H,1,16H2;1-2H3/b27-15+;.
What are the key properties of ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile?
ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile has a molecular weight of 563.74 g/mol, XLogP of 11.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile is sourced from PubChem (CID 144925061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).