4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide

C50H43N3 — CID 170134476

IUPAC4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide
SMILESC#CC1=C(/C=C\C)c2c(cccc2/C(C)=N/C(=N/C(=C)c2ccc3c(c2)CC2=C3C=CCC2)c2ccc(N3c4ccccc4C4CCC=CC43)cc2)C1
InChIInChI=1S/C50H43N3/c1-5-14-44-34(6-2)29-38-16-13-20-41(49(38)44)33(4)52-50(51-32(3)36-25-28-43-39(30-36)31-37-15-7-8-17-42(37)43)35-23-26-40(27-24-35)53-47-21-11-9-18-45(47)46-19-10-12-22-48(46)53/h2,5,8-9,11-14,16-18,20-28,30,46,48H,3,7,10,15,19,29,31H2,1,4H3/b14-5-,51-50+,52-33+
InChIKeyTWEFQWGCTRIFFS-ZHWNRMNNSA-N
MW685.92 g/mol
LogP11.75
Rot. Bonds6

About 4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide

4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide (PubChem CID 170134476) has the molecular formula C50H43N3 and a molecular weight of 685.92 g/mol. Its IUPAC name is 4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide.

Molecular Properties

Compound Name4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide
PubChem CID170134476
Molecular FormulaC50H43N3
Molecular Weight685.92 g/mol
Exact Mass685.35
IUPAC Name4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide
SMILESC#CC1=C(/C=C\C)c2c(cccc2/C(C)=N/C(=N/C(=C)c2ccc3c(c2)CC2=C3C=CCC2)c2ccc(N3c4ccccc4C4CCC=CC43)cc2)C1
InChIInChI=1S/C50H43N3/c1-5-14-44-34(6-2)29-38-16-13-20-41(49(38)44)33(4)52-50(51-32(3)36-25-28-43-39(30-36)31-37-15-7-8-17-42(37)43)35-23-26-40(27-24-35)53-47-21-11-9-18-45(47)46-19-10-12-22-48(46)53/h2,5,8-9,11-14,16-18,20-28,30,46,48H,3,7,10,15,19,29,31H2,1,4H3/b14-5-,51-50+,52-33+
InChIKeyTWEFQWGCTRIFFS-ZHWNRMNNSA-N
XLogP11.75
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.92
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide with MolForge

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Related Compounds

(E)-1-(9H-fluoren-4-yl)-N-[1-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]ethenyl]ethanimine
CID 145017143
3-[(E)-1-cyclopropyl-2-(2-methylphenyl)ethenyl]-9-(12,12-dimethyl-8,9-dihydro-7H-indeno[1,2-a]fluoren-2-yl)-6-methyl-7,8-didehydrocarbazole
CID 144578766
N-[1-(6,7-didehydrodibenzofuran-1-yl)ethylidene]-N'-[1-(6,7-dihydrodibenzofuran-3-yl)ethenyl]-9-phenyl-5,6-dihydrocarbazole-2-carboximidamide
CID 170134304
9-[15-(4a,9a-dihydrocarbazol-9-yl)-24-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-9,9,18,18,27,27-hexamethyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,21(26),22,24-undecaenyl]carbazole
CID 144530913
N-[3,6-bis[4-(8,9-dihydro-7H-fluoren-3-yl)phenyl]-2-methylphenyl]-1-(8,9-dihydro-7H-fluoren-3-yl)ethanimine
CID 144624203
3-(8,9-dihydro-7H-fluoren-3-yl)-9-[3-(8-prop-1-en-2-yldibenzothiophen-2-yl)phenyl]-1,9a-dihydrocarbazole
CID 145108670
N'-[1-(9,9-dimethylfluoren-2-yl)ethenyl]-N-methylidenespiro[7,8-dihydrofluorene-9,9'-fluorene]-4-carboximidamide;2-ethylnaphthalene
CID 142356477
9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 70916078
2,9-dihydro-1H-fluorene;oxolane
CID 175322963
5-[4-[(E)-2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-10-phenyl-1,2-dihydrophenazine
CID 89071084
N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide
CID 167210755
10-[7'-[(E)-2-[7'-(2,9-dihydro-1H-acridin-10-yl)spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-9H-acridine
CID 89071765

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide?
The IUPAC name of 4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide (CID 170134476) is 4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide.
What is the SMILES notation for 4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide?
The canonical SMILES for 4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide is C#CC1=C(/C=C\C)c2c(cccc2/C(C)=N/C(=N/C(=C)c2ccc3c(c2)CC2=C3C=CCC2)c2ccc(N3c4ccccc4C4CCC=CC43)cc2)C1.
What is the InChIKey of 4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide?
The InChIKey is TWEFQWGCTRIFFS-ZHWNRMNNSA-N. The full InChI is InChI=1S/C50H43N3/c1-5-14-44-34(6-2)29-38-16-13-20-41(49(38)44)33(4)52-50(51-32(3)36-25-28-43-39(30-36)31-37-15-7-8-17-42(37)43)35-23-26-40(27-24-35)53-47-21-11-9-18-45(47)46-19-10-12-22-48(46)53/h2,5,8-9,11-14,16-18,20-28,30,46,48H,3,7,10,15,19,29,31H2,1,4H3/b14-5-,51-50+,52-33+.
What are the key properties of 4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide?
4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide has a molecular weight of 685.92 g/mol, XLogP of 11.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-N'-[1-(8,9-dihydro-7H-fluoren-2-yl)ethenyl]-N-[1-[2-ethynyl-3-[(Z)-prop-1-enyl]-1H-inden-4-yl]ethylidene]benzenecarboximidamide is sourced from PubChem (CID 170134476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).