2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide

C41H29N3O — CID 170941844

IUPAC2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide
SMILES[2H]c1cc2c(oc3c([2H])cc([2H])c(C/N=C(/N=C(\N)c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c(-c5ccc6ccc7ccccc7c6c5)c([2H])c4[2H])c32)c([2H])c1[2H]
InChIInChI=1S/C41H29N3O/c42-40(30-10-2-1-3-11-30)44-41(43-26-33-12-8-16-38-39(33)35-14-6-7-15-37(35)45-38)31-22-17-27(18-23-31)32-24-21-29-20-19-28-9-4-5-13-34(28)36(29)25-32/h1-25H,26H2,(H2,42,43,44)/i1D,2D,3D,6D,7D,10D,11D,12D,15D,16D,17D,18D,22D,23D
InChIKeyRAZPUWVNQWONTL-ODUYFQKFSA-N
MW593.79 g/mol
LogP9.91
Rot. Bonds5

About 2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide

2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide (PubChem CID 170941844) has the molecular formula C41H29N3O and a molecular weight of 593.79 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide
PubChem CID170941844
Molecular FormulaC41H29N3O
Molecular Weight593.79 g/mol
Exact Mass593.32
IUPAC Name2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide
SMILES[2H]c1cc2c(oc3c([2H])cc([2H])c(C/N=C(/N=C(\N)c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c(-c5ccc6ccc7ccccc7c6c5)c([2H])c4[2H])c32)c([2H])c1[2H]
InChIInChI=1S/C41H29N3O/c42-40(30-10-2-1-3-11-30)44-41(43-26-33-12-8-16-38-39(33)35-14-6-7-15-37(35)45-38)31-22-17-27(18-23-31)32-24-21-29-20-19-28-9-4-5-13-34(28)36(29)25-32/h1-25H,26H2,(H2,42,43,44)/i1D,2D,3D,6D,7D,10D,11D,12D,15D,16D,17D,18D,22D,23D
InChIKeyRAZPUWVNQWONTL-ODUYFQKFSA-N
XLogP9.91
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 59.91
H-Bond Donors ≤ 51
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'}

Analyze 2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide with MolForge

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Related Compounds

2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine
CID 170926683
N-[amino-(3-phenylphenyl)methylidene]-N'-(dibenzofuran-1-ylmethyl)-6-phenylnaphthalene-2-carboximidamide
CID 171587185
7-dibenzofuran-1-yl-N'-[N-(dibenzofuran-1-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-2-carboximidamide
CID 170243820
N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 170246169
2-naphthalen-2-yl-4-[4-[4-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)phenyl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 170926860
2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine
CID 170926834
N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide
CID 170125500
1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170657951
N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)phenanthren-9-amine
CID 162481231
N-[amino-(4-phenylphenyl)methylidene]-N'-(dibenzofuran-3-ylmethyl)-4-methylbenzenecarboximidamide
CID 162363127
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine
CID 170927048

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide?
The IUPAC name of 2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide (CID 170941844) is 2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for 2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide?
The canonical SMILES for 2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide is [2H]c1cc2c(oc3c([2H])cc([2H])c(C/N=C(/N=C(\N)c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c(-c5ccc6ccc7ccccc7c6c5)c([2H])c4[2H])c32)c([2H])c1[2H].
What is the InChIKey of 2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide?
The InChIKey is RAZPUWVNQWONTL-ODUYFQKFSA-N. The full InChI is InChI=1S/C41H29N3O/c42-40(30-10-2-1-3-11-30)44-41(43-26-33-12-8-16-38-39(33)35-14-6-7-15-37(35)45-38)31-22-17-27(18-23-31)32-24-21-29-20-19-28-9-4-5-13-34(28)36(29)25-32/h1-25H,26H2,(H2,42,43,44)/i1D,2D,3D,6D,7D,10D,11D,12D,15D,16D,17D,18D,22D,23D.
What are the key properties of 2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide?
2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide has a molecular weight of 593.79 g/mol, XLogP of 9.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentadeuterio-N'-[N-[(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)methyl]-C-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)carbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 170941844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).