N-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide

C53H41N3 — CID 145064023

IUPACN-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(C)\C(/C=C\C)=C\C)c1ccccc1)c1ccc(-n2c3ccccc3c3c4ccc(-c5cc6ccccc6c6ccccc56)cc4ccc32)cc1
InChIInChI=1S/C53H41N3/c1-5-16-37(6-2)35(3)54-53(39-17-8-7-9-18-39)55-36(4)38-25-29-43(30-26-38)56-50-24-15-14-23-48(50)52-45-31-27-42(33-41(45)28-32-51(52)56)49-34-40-19-10-11-20-44(40)46-21-12-13-22-47(46)49/h5-34H,4H2,1-3H3/b16-5-,37-6+,54-35+,55-53-
InChIKeyMDXWETINGNGPRD-CXOXPTHUSA-N
MW719.93 g/mol
LogP14.31
Rot. Bonds7

About N-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide

N-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide (PubChem CID 145064023) has the molecular formula C53H41N3 and a molecular weight of 719.93 g/mol. Its IUPAC name is N-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide
PubChem CID145064023
Molecular FormulaC53H41N3
Molecular Weight719.93 g/mol
Exact Mass719.33
IUPAC NameN-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(C)\C(/C=C\C)=C\C)c1ccccc1)c1ccc(-n2c3ccccc3c3c4ccc(-c5cc6ccccc6c6ccccc56)cc4ccc32)cc1
InChIInChI=1S/C53H41N3/c1-5-16-37(6-2)35(3)54-53(39-17-8-7-9-18-39)55-36(4)38-25-29-43(30-26-38)56-50-24-15-14-23-48(50)52-45-31-27-42(33-41(45)28-32-51(52)56)49-34-40-19-10-11-20-44(40)46-21-12-13-22-47(46)49/h5-34H,4H2,1-3H3/b16-5-,37-6+,54-35+,55-53-
InChIKeyMDXWETINGNGPRD-CXOXPTHUSA-N
XLogP14.31
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.93
LogP ≤ 514.31
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-phenanthren-9-yl-7-(4-phenylphenyl)benzo[c]carbazole
CID 130351286
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CID 145064108
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole
CID 131979639
7-phenyl-3-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 130351055
3-(6-naphthalen-1-ylnaphthalen-2-yl)-7-phenylbenzo[c]carbazole
CID 130351343
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 130351461
N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide
CID 142322277
N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine
CID 166866290
2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole
CID 121287520
7-phenyl-3-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole;7-phenyl-2-(7-phenylbenzo[g]carbazol-9-yl)benzo[c]carbazole;7-phenyl-3-(7-phenylbenzo[g]carbazol-9-yl)benzo[c]carbazole
CID 159885247
7-[4-(4-benzo[c]carbazol-7-ylphenyl)phenyl]benzo[c]carbazole
CID 20781618
N-(2-methyl-1-phenylpropylidene)-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 147584351

Frequently Asked Questions

What is the IUPAC name of N-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide?
The IUPAC name of N-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide (CID 145064023) is N-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide.
What is the SMILES notation for N-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide?
The canonical SMILES for N-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide is C=C(/N=C(\N=C(C)\C(/C=C\C)=C\C)c1ccccc1)c1ccc(-n2c3ccccc3c3c4ccc(-c5cc6ccccc6c6ccccc56)cc4ccc32)cc1.
What is the InChIKey of N-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide?
The InChIKey is MDXWETINGNGPRD-CXOXPTHUSA-N. The full InChI is InChI=1S/C53H41N3/c1-5-16-37(6-2)35(3)54-53(39-17-8-7-9-18-39)55-36(4)38-25-29-43(30-26-38)56-50-24-15-14-23-48(50)52-45-31-27-42(33-41(45)28-32-51(52)56)49-34-40-19-10-11-20-44(40)46-21-12-13-22-47(46)49/h5-34H,4H2,1-3H3/b16-5-,37-6+,54-35+,55-53-.
What are the key properties of N-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide?
N-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide has a molecular weight of 719.93 g/mol, XLogP of 14.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]-N'-[1-[4-(3-phenanthren-9-ylbenzo[c]carbazol-7-yl)phenyl]ethenyl]benzenecarboximidamide is sourced from PubChem (CID 145064023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).