2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate

C44H38N4O — CID 155470656

IUPAC2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(C)(C)C)c1cccc2c(-c3cccc(-c4ccc(C5=CC(c6ccccc6)NC(c6ccccc6)=N5)cc4)c3)cccc12
InChIInChI=1S/C44H38N4O/c1-44(2,3)43(46)49-41(45)38-22-12-20-36-35(19-11-21-37(36)38)34-18-10-17-33(27-34)29-23-25-31(26-24-29)40-28-39(30-13-6-4-7-14-30)47-42(48-40)32-15-8-5-9-16-32/h4-28,39,45-46H,1-3H3,(H,47,48)/b45-41-,46-43+
InChIKeyONANFPLFJUAYNN-LRUJCANYSA-N
MW638.82 g/mol
LogP10.67
Rot. Bonds6

About 2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate

2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate (PubChem CID 155470656) has the molecular formula C44H38N4O and a molecular weight of 638.82 g/mol. Its IUPAC name is 2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate.

Molecular Properties

Compound Name2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate
PubChem CID155470656
Molecular FormulaC44H38N4O
Molecular Weight638.82 g/mol
Exact Mass638.30
IUPAC Name2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(C)(C)C)c1cccc2c(-c3cccc(-c4ccc(C5=CC(c6ccccc6)NC(c6ccccc6)=N5)cc4)c3)cccc12
InChIInChI=1S/C44H38N4O/c1-44(2,3)43(46)49-41(45)38-22-12-20-36-35(19-11-21-37(36)38)34-18-10-17-33(27-34)29-23-25-31(26-24-29)40-28-39(30-13-6-4-7-14-30)47-42(48-40)32-15-8-5-9-16-32/h4-28,39,45-46H,1-3H3,(H,47,48)/b45-41-,46-43+
InChIKeyONANFPLFJUAYNN-LRUJCANYSA-N
XLogP10.67
TPSA81.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.82
LogP ≤ 510.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-2,6-diphenyl-1,6-dihydropyrimidine
CID 143904743
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine
CID 170410128
3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile
CID 137078762
2-(7-dibenzofuran-2-yldibenzofuran-3-yl)-4,6-diphenyl-1,6-dihydropyrimidine
CID 166961446
3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole
CID 145327751
10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 163455367
4,6-diphenyl-2-[8-[4-(4-phenylphenyl)phenyl]-6,7-dihydrodibenzofuran-4-yl]-1,6-dihydropyrimidine
CID 170366115
6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine
CID 155443258
7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine
CID 137307548
4-naphtho[1,2-b][1]benzofuran-9-yl-2-phenyl-6-[4-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]naphthalen-1-yl]-1,6-dihydropyrimidine
CID 174304671
7-[4-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]-3-phenanthren-2-ylbenzo[c]carbazole
CID 137214905
1-[2-(3-phenylphenyl)phenyl]ethanimine
CID 170152317

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate?
The IUPAC name of 2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate (CID 155470656) is 2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate.
What is the SMILES notation for 2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate?
The canonical SMILES for 2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate is [H]/N=C(\O/C(=N/[H])C(C)(C)C)c1cccc2c(-c3cccc(-c4ccc(C5=CC(c6ccccc6)NC(c6ccccc6)=N5)cc4)c3)cccc12.
What is the InChIKey of 2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate?
The InChIKey is ONANFPLFJUAYNN-LRUJCANYSA-N. The full InChI is InChI=1S/C44H38N4O/c1-44(2,3)43(46)49-41(45)38-22-12-20-36-35(19-11-21-37(36)38)34-18-10-17-33(27-34)29-23-25-31(26-24-29)40-28-39(30-13-6-4-7-14-30)47-42(48-40)32-15-8-5-9-16-32/h4-28,39,45-46H,1-3H3,(H,47,48)/b45-41-,46-43+.
What are the key properties of 2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate?
2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate has a molecular weight of 638.82 g/mol, XLogP of 10.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanimidoyl 5-[3-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]naphthalene-1-carboximidate is sourced from PubChem (CID 155470656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).