2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile

C44H28N4S — CID 144925174

IUPAC2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile
SMILESN#CC(/C=C\N)=C/Cc1ccc(-c2c3ccccc3c(-c3ccc(-c4cc(C#N)ccn4)cc3)c3cc4c(cc23)sc2ccccc24)cc1
InChIInChI=1S/C44H28N4S/c45-21-19-29(26-46)10-9-28-11-13-32(14-12-28)44-36-7-2-1-6-35(36)43(33-17-15-31(16-18-33)40-23-30(27-47)20-22-48-40)38-24-37-34-5-3-4-8-41(34)49-42(37)25-39(38)44/h1-8,10-25H,9,45H2/b21-19-,29-10+
InChIKeyFKISPMFWFXMJDF-AFRQCNBMSA-N
MW644.80 g/mol
LogP11.09
Rot. Bonds6

About 2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile

2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 144925174) has the molecular formula C44H28N4S and a molecular weight of 644.80 g/mol. Its IUPAC name is 2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile
PubChem CID144925174
Molecular FormulaC44H28N4S
Molecular Weight644.80 g/mol
Exact Mass644.20
IUPAC Name2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile
SMILESN#CC(/C=C\N)=C/Cc1ccc(-c2c3ccccc3c(-c3ccc(-c4cc(C#N)ccn4)cc3)c3cc4c(cc23)sc2ccccc24)cc1
InChIInChI=1S/C44H28N4S/c45-21-19-29(26-46)10-9-28-11-13-32(14-12-28)44-36-7-2-1-6-35(36)43(33-17-15-31(16-18-33)40-23-30(27-47)20-22-48-40)38-24-37-34-5-3-4-8-41(34)49-42(37)25-39(38)44/h1-8,10-25H,9,45H2/b21-19-,29-10+
InChIKeyFKISPMFWFXMJDF-AFRQCNBMSA-N
XLogP11.09
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile with MolForge

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Related Compounds

2-[7-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]-9,9-diphenylfluoren-2-yl]pyridine-4-carbonitrile
CID 144925453
2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-4-carbonitrile
CID 140769262
2-(5-dibenzothiophen-2-yl-2-pyridinyl)pyridine-4-carbonitrile
CID 118397435
2-[4-[10-[4-(4-cyano-2-pyridinyl)phenyl]-3-phenylanthracen-9-yl]phenyl]pyridine-4-carbonitrile
CID 126541941
(E)-2-[(Z)-2-aminoethenyl]-4-[4-[4-(5,6-dihydronaphthalen-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]but-2-enenitrile
CID 144924786
2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile
CID 118397675
2-(5-dibenzothiophen-2-yl-2-pyridinyl)pyridine-4-carbonitrile;4-(6-dibenzothiophen-2-yl-2-pyridinyl)pyridine-2-carbonitrile;5-(6-dibenzothiophen-2-yl-2-pyridinyl)pyridine-3-carbonitrile;2-(8-phenyldibenzothiophen-2-yl)pyridine-4-carbonitrile
CID 162201404
2-pyridin-4-ylpyridine-4-carbonitrile
CID 46315387
2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile
CID 126542247
5-(6-dibenzothiophen-3-yl-2-pyridinyl)pyridine-3-carbonitrile
CID 118397385
4-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130262648
2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile
CID 140768978

Frequently Asked Questions

What is the IUPAC name of 2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile (CID 144925174) is 2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile is N#CC(/C=C\N)=C/Cc1ccc(-c2c3ccccc3c(-c3ccc(-c4cc(C#N)ccn4)cc3)c3cc4c(cc23)sc2ccccc24)cc1.
What is the InChIKey of 2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile?
The InChIKey is FKISPMFWFXMJDF-AFRQCNBMSA-N. The full InChI is InChI=1S/C44H28N4S/c45-21-19-29(26-46)10-9-28-11-13-32(14-12-28)44-36-7-2-1-6-35(36)43(33-17-15-31(16-18-33)40-23-30(27-47)20-22-48-40)38-24-37-34-5-3-4-8-41(34)49-42(37)25-39(38)44/h1-8,10-25H,9,45H2/b21-19-,29-10+.
What are the key properties of 2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile?
2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile has a molecular weight of 644.80 g/mol, XLogP of 11.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 144925174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).