N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide

C40H29N3 — CID 145340384

IUPACN'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide
SMILES[H]/N=C(\N=C(/N)c1ccc2c(c1)C=CCC2)c1cccc(-c2cc3c4ccccc4c4ccccc4c3c3ccccc23)c1
InChIInChI=1S/C40H29N3/c41-39(43-40(42)29-21-20-25-10-1-2-11-26(25)22-29)28-13-9-12-27(23-28)36-24-37-32-16-4-3-14-30(32)31-15-5-7-18-34(31)38(37)35-19-8-6-17-33(35)36/h2-9,11-24H,1,10H2,(H3,41,42,43)
InChIKeyXCPYEOHECPPSHP-UHFFFAOYSA-N
MW551.69 g/mol
LogP9.66
Rot. Bonds3

About N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide

N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide (PubChem CID 145340384) has the molecular formula C40H29N3 and a molecular weight of 551.69 g/mol. Its IUPAC name is N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide
PubChem CID145340384
Molecular FormulaC40H29N3
Molecular Weight551.69 g/mol
Exact Mass551.24
IUPAC NameN'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide
SMILES[H]/N=C(\N=C(/N)c1ccc2c(c1)C=CCC2)c1cccc(-c2cc3c4ccccc4c4ccccc4c3c3ccccc23)c1
InChIInChI=1S/C40H29N3/c41-39(43-40(42)29-21-20-25-10-1-2-11-26(25)22-29)28-13-9-12-27(23-28)36-24-37-32-16-4-3-14-30(32)31-15-5-7-18-34(31)38(37)35-19-8-6-17-33(35)36/h2-9,11-24H,1,10H2,(H3,41,42,43)
InChIKeyXCPYEOHECPPSHP-UHFFFAOYSA-N
XLogP9.66
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 59.66
H-Bond Donors ≤ 52
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide with MolForge

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Related Compounds

N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide
CID 145452787
N-[amino-(3-phenylphenyl)methylidene]-3-phenyldibenzofuran-1-carboximidamide
CID 174023175
6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 147077186
N-[amino(phenyl)methylidene]-3-[3-(9,9-dimethylfluoren-2-yl)phenyl]benzenecarboximidamide;toluene
CID 145110773
N-[amino-(4-phenylphenyl)methylidene]dibenzofuran-2-carboximidamide;2-methyl-5-phenyl-9H-fluorene
CID 142615355
N-[amino(phenyl)methylidene]-9,9-dimethylfluorene-2-carboximidamide;1-(3-methylphenyl)-8-phenanthren-3-yldibenzofuran
CID 145447143
N-[amino(phenyl)methylidene]-7,8-dihydrodibenzofuran-2-carboximidamide
CID 142481944
N-[amino(phenyl)methylidene]-4-(2-cyanophenyl)benzenecarboximidamide
CID 142469905
N-[amino(phenyl)methylidene]-10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthrene-9-carboximidamide
CID 137302881
9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide
CID 145447662
N-[amino-(3-phenylphenyl)methylidene]-N'-benzylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-21-carboximidamide
CID 145340289

Frequently Asked Questions

What is the IUPAC name of N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide?
The IUPAC name of N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide (CID 145340384) is N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide.
What is the SMILES notation for N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide?
The canonical SMILES for N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide is [H]/N=C(\N=C(/N)c1ccc2c(c1)C=CCC2)c1cccc(-c2cc3c4ccccc4c4ccccc4c3c3ccccc23)c1.
What is the InChIKey of N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide?
The InChIKey is XCPYEOHECPPSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3/c41-39(43-40(42)29-21-20-25-10-1-2-11-26(25)22-29)28-13-9-12-27(23-28)36-24-37-32-16-4-3-14-30(32)31-15-5-7-18-34(31)38(37)35-19-8-6-17-33(35)36/h2-9,11-24H,1,10H2,(H3,41,42,43).
What are the key properties of N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide?
N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide has a molecular weight of 551.69 g/mol, XLogP of 9.66, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)benzenecarboximidoyl]-5,6-dihydronaphthalene-2-carboximidamide is sourced from PubChem (CID 145340384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).