N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide

C50H42N2 — CID 145186864

IUPACN-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
SMILESC=C/C=C\CC1(c2ccc(/C(C)=N/C(=N/C(=C)c3ccccc3)c3ccccc3)cc2)c2ccccc2-c2c1c1ccccc1/c(=C/C=C\C)c2=C
InChIInChI=1S/C50H42N2/c1-6-8-20-34-50(46-29-19-18-28-45(46)47-35(3)42(25-9-7-2)43-26-16-17-27-44(43)48(47)50)41-32-30-39(31-33-41)37(5)52-49(40-23-14-11-15-24-40)51-36(4)38-21-12-10-13-22-38/h6-33H,1,3-4,34H2,2,5H3/b9-7-,20-8-,42-25+,51-49+,52-37+
InChIKeyPPHJNKJUTPXBGK-YPMDXNNLSA-N
MW670.90 g/mol
LogP10.98
Rot. Bonds9

About N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide

N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide (PubChem CID 145186864) has the molecular formula C50H42N2 and a molecular weight of 670.90 g/mol. Its IUPAC name is N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
PubChem CID145186864
Molecular FormulaC50H42N2
Molecular Weight670.90 g/mol
Exact Mass670.33
IUPAC NameN-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
SMILESC=C/C=C\CC1(c2ccc(/C(C)=N/C(=N/C(=C)c3ccccc3)c3ccccc3)cc2)c2ccccc2-c2c1c1ccccc1/c(=C/C=C\C)c2=C
InChIInChI=1S/C50H42N2/c1-6-8-20-34-50(46-29-19-18-28-45(46)47-35(3)42(25-9-7-2)43-26-16-17-27-44(43)48(47)50)41-32-30-39(31-33-41)37(5)52-49(40-23-14-11-15-24-40)51-36(4)38-21-12-10-13-22-38/h6-33H,1,3-4,34H2,2,5H3/b9-7-,20-8-,42-25+,51-49+,52-37+
InChIKeyPPHJNKJUTPXBGK-YPMDXNNLSA-N
XLogP10.98
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane
CID 145186871
4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
CID 163992716
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-4-(2,3,4,5-tetraphenylphenyl)benzenecarboximidamide
CID 170118544
N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 163557727
N'-[1-(4-phenylphenyl)ethenyl]-N-[1-(4-phenylphenyl)ethylidene]-3-triphenylen-2-ylbenzenecarboximidamide
CID 167132034
(4Z,6Z)-3-methylidene-13-[(2Z)-penta-2,4-dienyl]-13-phenyl-8-azatetracyclo[10.7.0.02,9.014,19]nonadeca-1(12),2(9),4,6,10,14,16,18-octaene
CID 145080312
1-(4-carbazol-9-ylphenyl)-N-(1-phenylethenyl)ethanimine;9,9-diphenyl-4-prop-1-en-2-ylfluorene
CID 145237212
3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 167186375
N'-[1-[3-(3,4-dimethylphenyl)phenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 155691013
1-(9,9-diphenylfluoren-4-yl)-N-(1-phenylethenyl)ethanimine
CID 178165620
3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 144775630
N'-(1-phenylethenyl)-N-[1-[4-(3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-11-yl)phenyl]ethylidene]benzenecarboximidamide
CID 144605832

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide?
The IUPAC name of N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide (CID 145186864) is N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide.
What is the SMILES notation for N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide?
The canonical SMILES for N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide is C=C/C=C\CC1(c2ccc(/C(C)=N/C(=N/C(=C)c3ccccc3)c3ccccc3)cc2)c2ccccc2-c2c1c1ccccc1/c(=C/C=C\C)c2=C.
What is the InChIKey of N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide?
The InChIKey is PPHJNKJUTPXBGK-YPMDXNNLSA-N. The full InChI is InChI=1S/C50H42N2/c1-6-8-20-34-50(46-29-19-18-28-45(46)47-35(3)42(25-9-7-2)43-26-16-17-27-44(43)48(47)50)41-32-30-39(31-33-41)37(5)52-49(40-23-14-11-15-24-40)51-36(4)38-21-12-10-13-22-38/h6-33H,1,3-4,34H2,2,5H3/b9-7-,20-8-,42-25+,51-49+,52-37+.
What are the key properties of N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide?
N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide has a molecular weight of 670.90 g/mol, XLogP of 10.98, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(5E)-5-[(Z)-but-2-enylidene]-6-methylidene-11-[(2Z)-penta-2,4-dienyl]benzo[a]fluoren-11-yl]phenyl]ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide is sourced from PubChem (CID 145186864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).