[cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane

C65H53BF4N3OP — CID 145366057

IUPAC[cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane
SMILESCB(C#N)C#N.CC(/C(=C1\N=C(c2ccc(C(F)(F)F)cc2)C(C=O)=C1c1ccccc1)c1ccc(C)c(-c2c(C)ccc3ccccc23)c1)=C(C(=C(/C)c1ccc(F)cc1)\c1ccccc1)/c1ccccc1.CP
InChIInChI=1S/C61H45F4NO.C3H3BN2.CH5P/c1-38-24-27-48(36-52(38)54-39(2)25-26-43-16-14-15-23-51(43)54)57(60-58(46-21-12-7-13-22-46)53(37-67)59(66-60)47-28-32-49(33-29-47)61(63,64)65)41(4)56(45-19-10-6-11-20-45)55(44-17-8-5-9-18-44)40(3)42-30-34-50(62)35-31-42;1-4(2-5)3-6;1-2/h5-37H,1-4H3;1H3;2H2,1H3/b55-40+,56-41+,60-57+;;
InChIKeyFTRQOJWJPSZKGE-LXFBVVKASA-N
MW1009.94 g/mol
LogP16.98
Rot. Bonds10

About [cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane

[cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane (PubChem CID 145366057) has the molecular formula C65H53BF4N3OP and a molecular weight of 1009.94 g/mol. Its IUPAC name is [cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane.

Molecular Properties

Compound Name[cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane
PubChem CID145366057
Molecular FormulaC65H53BF4N3OP
Molecular Weight1009.94 g/mol
Exact Mass1009.40
IUPAC Name[cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane
SMILESCB(C#N)C#N.CC(/C(=C1\N=C(c2ccc(C(F)(F)F)cc2)C(C=O)=C1c1ccccc1)c1ccc(C)c(-c2c(C)ccc3ccccc23)c1)=C(C(=C(/C)c1ccc(F)cc1)\c1ccccc1)/c1ccccc1.CP
InChIInChI=1S/C61H45F4NO.C3H3BN2.CH5P/c1-38-24-27-48(36-52(38)54-39(2)25-26-43-16-14-15-23-51(43)54)57(60-58(46-21-12-7-13-22-46)53(37-67)59(66-60)47-28-32-49(33-29-47)61(63,64)65)41(4)56(45-19-10-6-11-20-45)55(44-17-8-5-9-18-44)40(3)42-30-34-50(62)35-31-42;1-4(2-5)3-6;1-2/h5-37H,1-4H3;1H3;2H2,1H3/b55-40+,56-41+,60-57+;;
InChIKeyFTRQOJWJPSZKGE-LXFBVVKASA-N
XLogP16.98
TPSA77.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.94
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane?
The IUPAC name of [cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane (CID 145366057) is [cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane.
What is the SMILES notation for [cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane?
The canonical SMILES for [cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane is CB(C#N)C#N.CC(/C(=C1\N=C(c2ccc(C(F)(F)F)cc2)C(C=O)=C1c1ccccc1)c1ccc(C)c(-c2c(C)ccc3ccccc23)c1)=C(C(=C(/C)c1ccc(F)cc1)\c1ccccc1)/c1ccccc1.CP.
What is the InChIKey of [cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane?
The InChIKey is FTRQOJWJPSZKGE-LXFBVVKASA-N. The full InChI is InChI=1S/C61H45F4NO.C3H3BN2.CH5P/c1-38-24-27-48(36-52(38)54-39(2)25-26-43-16-14-15-23-51(43)54)57(60-58(46-21-12-7-13-22-46)53(37-67)59(66-60)47-28-32-49(33-29-47)61(63,64)65)41(4)56(45-19-10-6-11-20-45)55(44-17-8-5-9-18-44)40(3)42-30-34-50(62)35-31-42;1-4(2-5)3-6;1-2/h5-37H,1-4H3;1H3;2H2,1H3/b55-40+,56-41+,60-57+;;.
What are the key properties of [cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane?
[cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane has a molecular weight of 1009.94 g/mol, XLogP of 16.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(methyl)boranyl]formonitrile;(5Z)-5-[(2E,4E)-5-(4-fluorophenyl)-2-methyl-1-[4-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-3,4-diphenylhexa-2,4-dienylidene]-4-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde;methylphosphane is sourced from PubChem (CID 145366057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).