N'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene

C55H60N2 — CID 144775544

IUPACN'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene
SMILESC=C.C=C/C(=C\CCC)c1ccc(-c2cc(/C(N)=N/Cc3ccccc3)cc(-c3ccc4c(/C=C\C)c(C)c(C)c(/C=C\C)c4c3)c2)cc1.CCc1ccccc1
InChIInChI=1S/C45H46N2.C8H10.C2H4/c1-7-11-19-34(10-4)35-20-22-36(23-21-35)38-26-39(28-40(27-38)45(46)47-30-33-17-13-12-14-18-33)37-24-25-43-41(15-8-2)31(5)32(6)42(16-9-3)44(43)29-37;1-2-8-6-4-3-5-7-8;1-2/h8-10,12-29H,4,7,11,30H2,1-3,5-6H3,(H2,46,47);3-7H,2H2,1H3;1-2H2/b15-8-,16-9-,34-19+;;
InChIKeyVWVCXZBHLXFSFS-XGYOSJBTSA-N
MW749.10 g/mol
LogP15.18
Rot. Bonds12

About N'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene

N'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene (PubChem CID 144775544) has the molecular formula C55H60N2 and a molecular weight of 749.10 g/mol. Its IUPAC name is N'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene.

Molecular Properties

Compound NameN'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene
PubChem CID144775544
Molecular FormulaC55H60N2
Molecular Weight749.10 g/mol
Exact Mass748.48
IUPAC NameN'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene
SMILESC=C.C=C/C(=C\CCC)c1ccc(-c2cc(/C(N)=N/Cc3ccccc3)cc(-c3ccc4c(/C=C\C)c(C)c(C)c(/C=C\C)c4c3)c2)cc1.CCc1ccccc1
InChIInChI=1S/C45H46N2.C8H10.C2H4/c1-7-11-19-34(10-4)35-20-22-36(23-21-35)38-26-39(28-40(27-38)45(46)47-30-33-17-13-12-14-18-33)37-24-25-43-41(15-8-2)31(5)32(6)42(16-9-3)44(43)29-37;1-2-8-6-4-3-5-7-8;1-2/h8-10,12-29H,4,7,11,30H2,1-3,5-6H3,(H2,46,47);3-7H,2H2,1H3;1-2H2/b15-8-,16-9-,34-19+;;
InChIKeyVWVCXZBHLXFSFS-XGYOSJBTSA-N
XLogP15.18
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.10
LogP ≤ 515.18
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 144775601
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-N-methylidene-5-(3-quinolin-7-ylphenyl)benzenecarboximidamide
CID 144775622
N'-benzyl-3-phenylbenzenecarboximidamide
CID 142527130
N'-benzyl-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-methylidenebenzenecarboximidamide
CID 142515914
(Z)-3-benzylimino-3-[4-[4-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-1-phenylprop-1-en-1-amine
CID 142925758
N'-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-phenylphenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 145237297
N'-benzyl-3-[3-[3-[(3E,5Z)-hepta-3,5-dien-3-yl]phenyl]phenyl]-N-methylidenebenzenecarboximidamide
CID 145212078
1-[(3E)-hexa-1,3-dien-3-yl]-3-phenylbenzene
CID 143872310
2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(5E)-7-methyl-6-methylidene-8-[(Z)-prop-1-enyl]-5-prop-2-enylidenenaphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 156706363
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
N'-[C-(4-methylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]-3-phenylbenzenecarboximidamide
CID 144645775
1-(4-ethylphenyl)-3,5-diphenylbenzene
CID 123998830

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene?
The IUPAC name of N'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene (CID 144775544) is N'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene.
What is the SMILES notation for N'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene?
The canonical SMILES for N'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene is C=C.C=C/C(=C\CCC)c1ccc(-c2cc(/C(N)=N/Cc3ccccc3)cc(-c3ccc4c(/C=C\C)c(C)c(C)c(/C=C\C)c4c3)c2)cc1.CCc1ccccc1.
What is the InChIKey of N'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene?
The InChIKey is VWVCXZBHLXFSFS-XGYOSJBTSA-N. The full InChI is InChI=1S/C45H46N2.C8H10.C2H4/c1-7-11-19-34(10-4)35-20-22-36(23-21-35)38-26-39(28-40(27-38)45(46)47-30-33-17-13-12-14-18-33)37-24-25-43-41(15-8-2)31(5)32(6)42(16-9-3)44(43)29-37;1-2-8-6-4-3-5-7-8;1-2/h8-10,12-29H,4,7,11,30H2,1-3,5-6H3,(H2,46,47);3-7H,2H2,1H3;1-2H2/b15-8-,16-9-,34-19+;;.
What are the key properties of N'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene?
N'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene has a molecular weight of 749.10 g/mol, XLogP of 15.18, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-[4-[(3E)-hepta-1,3-dien-3-yl]phenyl]benzenecarboximidamide;ethene;ethylbenzene is sourced from PubChem (CID 144775544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).