2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine

C43H35N5 — CID 166656343

IUPAC2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC=C/C=C\C(=C(/C)c1nc(-c2ccccc2)cc(-c2cccc3c2C=CC(C)C3)n1)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C43H35N5/c1-4-5-23-35(43-47-41(32-18-11-7-12-19-32)46-42(48-43)33-20-13-8-14-21-33)30(3)40-44-38(31-16-9-6-10-17-31)28-39(45-40)37-24-15-22-34-27-29(2)25-26-36(34)37/h4-26,28-29H,1,27H2,2-3H3/b23-5-,35-30-
InChIKeyKKLUVFJEQFKHCJ-NJLCHWAESA-N
MW621.79 g/mol
LogP10.21
Rot. Bonds8

About 2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine

2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 166656343) has the molecular formula C43H35N5 and a molecular weight of 621.79 g/mol. Its IUPAC name is 2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID166656343
Molecular FormulaC43H35N5
Molecular Weight621.79 g/mol
Exact Mass621.29
IUPAC Name2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC=C/C=C\C(=C(/C)c1nc(-c2ccccc2)cc(-c2cccc3c2C=CC(C)C3)n1)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C43H35N5/c1-4-5-23-35(43-47-41(32-18-11-7-12-19-32)46-42(48-43)33-20-13-8-14-21-33)30(3)40-44-38(31-16-9-6-10-17-31)28-39(45-40)37-24-15-22-34-27-29(2)25-26-36(34)37/h4-26,28-29H,1,27H2,2-3H3/b23-5-,35-30-
InChIKeyKKLUVFJEQFKHCJ-NJLCHWAESA-N
XLogP10.21
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.79
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129099147
7-(4,6-diphenylpyrimidin-2-yl)-2-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-benzothiazole
CID 153310065
2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 144734393
CID 146536637
CID 146536637
5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole
CID 126656553
CID 177242731
CID 177242731
10-(4-hepta-2,4,6-trien-3-yl-6-phenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 123524728
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
2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6-phenyl-1,3,5-triazine
CID 134185256
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-6-(6-methyl-5,6-dihydronaphthalen-1-yl)-1,2,5,6-tetrahydro-[1]benzofuro[2,3-c]quinoline
CID 146489182
2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 144734376
2,4-diphenyl-6-[3-[3-[6-phenyl-2-(2-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154613809

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine (CID 166656343) is 2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine is C=C/C=C\C(=C(/C)c1nc(-c2ccccc2)cc(-c2cccc3c2C=CC(C)C3)n1)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is KKLUVFJEQFKHCJ-NJLCHWAESA-N. The full InChI is InChI=1S/C43H35N5/c1-4-5-23-35(43-47-41(32-18-11-7-12-19-32)46-42(48-43)33-20-13-8-14-21-33)30(3)40-44-38(31-16-9-6-10-17-31)28-39(45-40)37-24-15-22-34-27-29(2)25-26-36(34)37/h4-26,28-29H,1,27H2,2-3H3/b23-5-,35-30-.
What are the key properties of 2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine?
2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 621.79 g/mol, XLogP of 10.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-2-[4-(6-methyl-5,6-dihydronaphthalen-1-yl)-6-phenylpyrimidin-2-yl]hepta-2,4,6-trien-3-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166656343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).