3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide

C40H32N4 — CID 147547028

IUPAC3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide
SMILES[H]/N=C(\NC)c1cccc(-c2cccc3c2C(c2ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)=CCC3)c1
InChIInChI=1S/C40H32N4/c1-42-39(41)33-18-8-17-32(25-33)35-20-10-16-30-15-9-19-34(38(30)35)27-21-23-29(24-22-27)37-26-36(28-11-4-2-5-12-28)43-40(44-37)31-13-6-3-7-14-31/h2-8,10-14,16-26H,9,15H2,1H3,(H2,41,42)
InChIKeyFQALFTHUKMQQMW-UHFFFAOYSA-N
MW568.72 g/mol
LogP9.07
Rot. Bonds6

About 3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide

3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide (PubChem CID 147547028) has the molecular formula C40H32N4 and a molecular weight of 568.72 g/mol. Its IUPAC name is 3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide
PubChem CID147547028
Molecular FormulaC40H32N4
Molecular Weight568.72 g/mol
Exact Mass568.26
IUPAC Name3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide
SMILES[H]/N=C(\NC)c1cccc(-c2cccc3c2C(c2ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)=CCC3)c1
InChIInChI=1S/C40H32N4/c1-42-39(41)33-18-8-17-32(25-33)35-20-10-16-30-15-9-19-34(38(30)35)27-21-23-29(24-22-27)37-26-36(28-11-4-2-5-12-28)43-40(44-37)31-13-6-3-7-14-31/h2-8,10-14,16-26H,9,15H2,1H3,(H2,41,42)
InChIKeyFQALFTHUKMQQMW-UHFFFAOYSA-N
XLogP9.07
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate
CID 155470703
4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 145110724
5-[3-[6-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-naphthalen-1-ylpyrimidin-4-yl]phenyl]quinoline
CID 166831781
2,4-diphenyl-6-[3-(7-phenyl-11H-benzo[a]fluoren-5-yl)phenyl]pyrimidine
CID 167113564
2,4-diphenyl-6-(5-triphenylen-2-yl-9,10-dihydrophenanthren-2-yl)-1,3,5-triazine
CID 170366009
2,4-diphenyl-6-[4-[3-[6-phenyl-2-[3-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-[3-[6-phenyl-2-[4-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 163852198
4-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)-2,6-diphenylpyrimidine
CID 59722112
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine
CID 134272139
4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine
CID 139515347
2,4-diphenyl-6-[3-[1-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]phenyl]pyrimidine
CID 155416651

Frequently Asked Questions

What is the IUPAC name of 3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide?
The IUPAC name of 3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide (CID 147547028) is 3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide.
What is the SMILES notation for 3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide?
The canonical SMILES for 3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide is [H]/N=C(\NC)c1cccc(-c2cccc3c2C(c2ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)=CCC3)c1.
What is the InChIKey of 3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide?
The InChIKey is FQALFTHUKMQQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N4/c1-42-39(41)33-18-8-17-32(25-33)35-20-10-16-30-15-9-19-34(38(30)35)27-21-23-29(24-22-27)37-26-36(28-11-4-2-5-12-28)43-40(44-37)31-13-6-3-7-14-31/h2-8,10-14,16-26H,9,15H2,1H3,(H2,41,42).
What are the key properties of 3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide?
3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide has a molecular weight of 568.72 g/mol, XLogP of 9.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5,6-dihydronaphthalen-1-yl]-N-methylbenzenecarboximidamide is sourced from PubChem (CID 147547028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).