4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine

C45H32N2 — CID 167027872

IUPAC4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine
SMILESC=C/C=C\c1c(C)c(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc(-c4ccccc4)cc3)n2)cc2ccccc12
InChIInChI=1S/C45H32N2/c1-3-4-18-36-30(2)41(27-34-16-8-10-19-37(34)36)43-29-44(42-28-35-17-9-11-20-38(35)39-21-12-13-22-40(39)42)47-45(46-43)33-25-23-32(24-26-33)31-14-6-5-7-15-31/h3-29H,1H2,2H3/b18-4-
InChIKeyCVBIPFRENKAUFR-LMXLVEHLSA-N
MW600.77 g/mol
LogP12.11
Rot. Bonds6

About 4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine

4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine (PubChem CID 167027872) has the molecular formula C45H32N2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine
PubChem CID167027872
Molecular FormulaC45H32N2
Molecular Weight600.77 g/mol
Exact Mass600.26
IUPAC Name4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine
SMILESC=C/C=C\c1c(C)c(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc(-c4ccccc4)cc3)n2)cc2ccccc12
InChIInChI=1S/C45H32N2/c1-3-4-18-36-30(2)41(27-34-16-8-10-19-37(34)36)43-29-44(42-28-35-17-9-11-20-38(35)39-21-12-13-22-40(39)42)47-45(46-43)33-25-23-32(24-26-33)31-14-6-5-7-15-31/h3-29H,1H2,2H3/b18-4-
InChIKeyCVBIPFRENKAUFR-LMXLVEHLSA-N
XLogP12.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline
CID 139298302
2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine
CID 146254749
4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine
CID 146568663
3-[(1Z)-buta-1,3-dienyl]-2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-7-fluoro-4-methylacridine
CID 163679921
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
4-chloro-6-phenanthren-9-yl-2-phenylpyrimidine
CID 118641062
4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 144860255
4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 129128235
2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole
CID 167237236
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176622469

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine (CID 167027872) is 4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine is C=C/C=C\c1c(C)c(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc(-c4ccccc4)cc3)n2)cc2ccccc12.
What is the InChIKey of 4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine?
The InChIKey is CVBIPFRENKAUFR-LMXLVEHLSA-N. The full InChI is InChI=1S/C45H32N2/c1-3-4-18-36-30(2)41(27-34-16-8-10-19-37(34)36)43-29-44(42-28-35-17-9-11-20-38(35)39-21-12-13-22-40(39)42)47-45(46-43)33-25-23-32(24-26-33)31-14-6-5-7-15-31/h3-29H,1H2,2H3/b18-4-.
What are the key properties of 4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine?
4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine has a molecular weight of 600.77 g/mol, XLogP of 12.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-yl-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 167027872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).