4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine

C38H31N3 — CID 139515347

IUPAC4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine
SMILESC=C/C(=C\C=C/Cc1cccnc1)c1cc(-c2ccc(C3=CCCc4ccccc43)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C38H31N3/c1-2-29(14-7-6-12-28-13-11-25-39-27-28)36-26-37(41-38(40-36)33-16-4-3-5-17-33)32-23-21-31(22-24-32)35-20-10-18-30-15-8-9-19-34(30)35/h2-9,11,13-17,19-27H,1,10,12,18H2/b7-6-,29-14+
InChIKeyLRESYGBGIOHFLM-GLZPCISFSA-N
MW529.69 g/mol
LogP8.95
Rot. Bonds8

About 4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine

4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine (PubChem CID 139515347) has the molecular formula C38H31N3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine.

Molecular Properties

Compound Name4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine
PubChem CID139515347
Molecular FormulaC38H31N3
Molecular Weight529.69 g/mol
Exact Mass529.25
IUPAC Name4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine
SMILESC=C/C(=C\C=C/Cc1cccnc1)c1cc(-c2ccc(C3=CCCc4ccccc43)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C38H31N3/c1-2-29(14-7-6-12-28-13-11-25-39-27-28)36-26-37(41-38(40-36)33-16-4-3-5-17-33)32-23-21-31(22-24-32)35-20-10-18-30-15-8-9-19-34(30)35/h2-9,11,13-17,19-27H,1,10,12,18H2/b7-6-,29-14+
InChIKeyLRESYGBGIOHFLM-GLZPCISFSA-N
XLogP8.95
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine?
The IUPAC name of 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) is 4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine.
What is the SMILES notation for 4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine?
The canonical SMILES for 4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine is C=C/C(=C\C=C/Cc1cccnc1)c1cc(-c2ccc(C3=CCCc4ccccc43)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine?
The InChIKey is LRESYGBGIOHFLM-GLZPCISFSA-N. The full InChI is InChI=1S/C38H31N3/c1-2-29(14-7-6-12-28-13-11-25-39-27-28)36-26-37(41-38(40-36)33-16-4-3-5-17-33)32-23-21-31(22-24-32)35-20-10-18-30-15-8-9-19-34(30)35/h2-9,11,13-17,19-27H,1,10,12,18H2/b7-6-,29-14+.
What are the key properties of 4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine?
4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine has a molecular weight of 529.69 g/mol, XLogP of 8.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydronaphthalen-1-yl)phenyl]-2-phenyl-6-[(3E,5Z)-7-pyridin-3-ylhepta-1,3,5-trien-3-yl]pyrimidine is sourced from PubChem (CID 139515347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).