1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene

C39H30 — CID 145421663

IUPAC1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene
SMILESCC1=CCc2c(-c3cc(C)c(-c4ccc5ccc6cccc7ccc4c5c67)cc3C)ccc3ccc(C)c1c23
InChIInChI=1S/C39H30/c1-22-8-10-28-13-17-30(32-16-9-23(2)36(22)38(28)32)34-20-25(4)35(21-24(34)3)31-18-14-29-12-11-26-6-5-7-27-15-19-33(31)39(29)37(26)27/h5-15,17-21H,16H2,1-4H3
InChIKeyYFIFWMSZTMTGFH-UHFFFAOYSA-N
MW498.67 g/mol
LogP10.96
Rot. Bonds2

About 1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene

1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene (PubChem CID 145421663) has the molecular formula C39H30 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene.

Molecular Properties

Compound Name1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene
PubChem CID145421663
Molecular FormulaC39H30
Molecular Weight498.67 g/mol
Exact Mass498.23
IUPAC Name1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene
SMILESCC1=CCc2c(-c3cc(C)c(-c4ccc5ccc6cccc7ccc4c5c67)cc3C)ccc3ccc(C)c1c23
InChIInChI=1S/C39H30/c1-22-8-10-28-13-17-30(32-16-9-23(2)36(22)38(28)32)34-20-25(4)35(21-24(34)3)31-18-14-29-12-11-26-6-5-7-27-15-19-33(31)39(29)37(26)27/h5-15,17-21H,16H2,1-4H3
InChIKeyYFIFWMSZTMTGFH-UHFFFAOYSA-N
XLogP10.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene?
The IUPAC name of 1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene (CID 145421663) is 1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene.
What is the SMILES notation for 1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene?
The canonical SMILES for 1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene is CC1=CCc2c(-c3cc(C)c(-c4ccc5ccc6cccc7ccc4c5c67)cc3C)ccc3ccc(C)c1c23.
What is the InChIKey of 1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene?
The InChIKey is YFIFWMSZTMTGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30/c1-22-8-10-28-13-17-30(32-16-9-23(2)36(22)38(28)32)34-20-25(4)35(21-24(34)3)31-18-14-29-12-11-26-6-5-7-27-15-19-33(31)39(29)37(26)27/h5-15,17-21H,16H2,1-4H3.
What are the key properties of 1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene?
1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene has a molecular weight of 498.67 g/mol, XLogP of 10.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene is sourced from PubChem (CID 145421663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).