N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide

C51H41N5O — CID 167485149

IUPACN-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide
SMILESC=C(/N=C(/N=C(\N)c1cccc(-c2c3ccccc3c(-c3ccc(N(C)C=O)c(NC)c3)c3ccccc23)c1)c1ccccc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C51H41N5O/c1-34(35-17-6-4-7-18-35)54-51(45-28-15-10-23-40(45)36-19-8-5-9-20-36)55-50(52)39-22-16-21-37(31-39)48-41-24-11-13-26-43(41)49(44-27-14-12-25-42(44)48)38-29-30-47(56(3)33-57)46(32-38)53-2/h4-33,53H,1H2,2-3H3,(H2,52,54,55)
InChIKeyGWQHFMVUNBSAMW-UHFFFAOYSA-N
MW739.92 g/mol
LogP11.45
Rot. Bonds10

About N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide

N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide (PubChem CID 167485149) has the molecular formula C51H41N5O and a molecular weight of 739.92 g/mol. Its IUPAC name is N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide.

Molecular Properties

Compound NameN-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide
PubChem CID167485149
Molecular FormulaC51H41N5O
Molecular Weight739.92 g/mol
Exact Mass739.33
IUPAC NameN-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide
SMILESC=C(/N=C(/N=C(\N)c1cccc(-c2c3ccccc3c(-c3ccc(N(C)C=O)c(NC)c3)c3ccccc23)c1)c1ccccc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C51H41N5O/c1-34(35-17-6-4-7-18-35)54-51(45-28-15-10-23-40(45)36-19-8-5-9-20-36)55-50(52)39-22-16-21-37(31-39)48-41-24-11-13-26-43(41)49(44-27-14-12-25-42(44)48)38-29-30-47(56(3)33-57)46(32-38)53-2/h4-33,53H,1H2,2-3H3,(H2,52,54,55)
InChIKeyGWQHFMVUNBSAMW-UHFFFAOYSA-N
XLogP11.45
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.92
LogP ≤ 511.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N'-[C-(3-phenylphenyl)-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]benzenecarboximidamide
CID 145000761
N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 89016678
N'-[(1Z)-3-methyl-1-(2-phenylphenyl)buta-1,3-dienyl]benzenecarboximidamide
CID 138636529
3-carbazol-9-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 88979108
3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-naphthalen-1-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 144775630
3-phenyl-N'-prop-1-en-2-ylbenzenecarboximidamide
CID 142515838
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide
CID 135247116
N-methyl-N-[2-(methylamino)-5-[10-[4-[(Z)-1-(methylideneamino)-3-phenyl-3-(2-phenylphenyl)prop-1-enyl]phenyl]anthracen-9-yl]phenyl]hydroxylamine;yttrium
CID 167485188
N'-[1-(4-phenylphenyl)ethenyl]-N-[1-(4-phenylphenyl)ethylidene]-3-triphenylen-2-ylbenzenecarboximidamide
CID 167132034
N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide
CID 155112429
N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide
CID 135247317
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-4-(2,3,4,5-tetraphenylphenyl)benzenecarboximidamide
CID 170118544

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide?
The IUPAC name of N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide (CID 167485149) is N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide.
What is the SMILES notation for N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide?
The canonical SMILES for N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide is C=C(/N=C(/N=C(\N)c1cccc(-c2c3ccccc3c(-c3ccc(N(C)C=O)c(NC)c3)c3ccccc23)c1)c1ccccc1-c1ccccc1)c1ccccc1.
What is the InChIKey of N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide?
The InChIKey is GWQHFMVUNBSAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41N5O/c1-34(35-17-6-4-7-18-35)54-51(45-28-15-10-23-40(45)36-19-8-5-9-20-36)55-50(52)39-22-16-21-37(31-39)48-41-24-11-13-26-43(41)49(44-27-14-12-25-42(44)48)38-29-30-47(56(3)33-57)46(32-38)53-2/h4-33,53H,1H2,2-3H3,(H2,52,54,55).
What are the key properties of N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide?
N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide has a molecular weight of 739.92 g/mol, XLogP of 11.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(methylamino)-4-[10-[3-[N'-[N-(1-phenylethenyl)-C-(2-phenylphenyl)carbonimidoyl]carbamimidoyl]phenyl]anthracen-9-yl]phenyl]formamide is sourced from PubChem (CID 167485149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).