2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine

C62H54N4 — CID 145073356

IUPAC2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine
SMILESC=C/C(=C\C=C/Cc1ccccc1)c1cc(-c2ccc(C(CC)(CC)c3ccc(C4=CC(c5cccc(-c6ccccc6)c5)=NC(c5ccccc5)N4)cc3)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C62H54N4/c1-4-46(25-20-19-24-45-22-11-7-12-23-45)56-43-57(64-60(63-56)50-28-15-9-16-29-50)48-34-38-54(39-35-48)62(5-2,6-3)55-40-36-49(37-41-55)58-44-59(66-61(65-58)51-30-17-10-18-31-51)53-33-21-32-52(42-53)47-26-13-8-14-27-47/h4,7-23,25-44,61,65H,1,5-6,24H2,2-3H3/b20-19-,46-25+
InChIKeyYSHHGPKRARKMFC-BCPQBWKCSA-N
MW855.14 g/mol
LogP15.08
Rot. Bonds15

About 2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine

2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine (PubChem CID 145073356) has the molecular formula C62H54N4 and a molecular weight of 855.14 g/mol. Its IUPAC name is 2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine
PubChem CID145073356
Molecular FormulaC62H54N4
Molecular Weight855.14 g/mol
Exact Mass854.43
IUPAC Name2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine
SMILESC=C/C(=C\C=C/Cc1ccccc1)c1cc(-c2ccc(C(CC)(CC)c3ccc(C4=CC(c5cccc(-c6ccccc6)c5)=NC(c5ccccc5)N4)cc3)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C62H54N4/c1-4-46(25-20-19-24-45-22-11-7-12-23-45)56-43-57(64-60(63-56)50-28-15-9-16-29-50)48-34-38-54(39-35-48)62(5-2,6-3)55-40-36-49(37-41-55)58-44-59(66-61(65-58)51-30-17-10-18-31-51)53-33-21-32-52(42-53)47-26-13-8-14-27-47/h4,7-23,25-44,61,65H,1,5-6,24H2,2-3H3/b20-19-,46-25+
InChIKeyYSHHGPKRARKMFC-BCPQBWKCSA-N
XLogP15.08
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.14
LogP ≤ 515.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine?
The IUPAC name of 2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine (CID 145073356) is 2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine.
What is the SMILES notation for 2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine?
The canonical SMILES for 2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine is C=C/C(=C\C=C/Cc1ccccc1)c1cc(-c2ccc(C(CC)(CC)c3ccc(C4=CC(c5cccc(-c6ccccc6)c5)=NC(c5ccccc5)N4)cc3)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine?
The InChIKey is YSHHGPKRARKMFC-BCPQBWKCSA-N. The full InChI is InChI=1S/C62H54N4/c1-4-46(25-20-19-24-45-22-11-7-12-23-45)56-43-57(64-60(63-56)50-28-15-9-16-29-50)48-34-38-54(39-35-48)62(5-2,6-3)55-40-36-49(37-41-55)58-44-59(66-61(65-58)51-30-17-10-18-31-51)53-33-21-32-52(42-53)47-26-13-8-14-27-47/h4,7-23,25-44,61,65H,1,5-6,24H2,2-3H3/b20-19-,46-25+.
What are the key properties of 2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine?
2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine has a molecular weight of 855.14 g/mol, XLogP of 15.08, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[(3E,5Z)-7-phenylhepta-1,3,5-trien-3-yl]-6-[4-[3-[4-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]pentan-3-yl]phenyl]pyrimidine is sourced from PubChem (CID 145073356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).