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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Related Compounds

1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane
CID 160688990
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CID 58454310
1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene
CID 132596245
1-pyren-4-ylpyrene
CID 71343129
3-methyl-1,6-dinaphthalen-1-ylpyrene
CID 142716789
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol
CID 58261444
(4E)-8-[6-[(4E)-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocin-8-yl]pyren-1-yl]-2,4-bis(2,6-dimethylphenyl)-7-methyl-1,6-dihydro-1,3-diazocine
CID 136601158
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798

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).