1,2-bis(4-methoxyphenyl)-3-methylpyrene

C31H24O2 — CID 172999756

IUPAC1,2-bis(4-methoxyphenyl)-3-methylpyrene
SMILESCOc1ccc(-c2c(C)c3ccc4cccc5ccc(c2-c2ccc(OC)cc2)c3c45)cc1
InChIInChI=1S/C31H24O2/c1-19-26-17-11-20-5-4-6-21-12-18-27(31(26)29(20)21)30(23-9-15-25(33-3)16-10-23)28(19)22-7-13-24(32-2)14-8-22/h4-18H,1-3H3
InChIKeyVGRJHDFNRSHRTR-UHFFFAOYSA-N
MW428.53 g/mol
LogP8.24
Rot. Bonds4

About 1,2-bis(4-methoxyphenyl)-3-methylpyrene

1,2-bis(4-methoxyphenyl)-3-methylpyrene (PubChem CID 172999756) has the molecular formula C31H24O2 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1,2-bis(4-methoxyphenyl)-3-methylpyrene.

Molecular Properties

Compound Name1,2-bis(4-methoxyphenyl)-3-methylpyrene
PubChem CID172999756
Molecular FormulaC31H24O2
Molecular Weight428.53 g/mol
Exact Mass428.18
IUPAC Name1,2-bis(4-methoxyphenyl)-3-methylpyrene
SMILESCOc1ccc(-c2c(C)c3ccc4cccc5ccc(c2-c2ccc(OC)cc2)c3c45)cc1
InChIInChI=1S/C31H24O2/c1-19-26-17-11-20-5-4-6-21-12-18-27(31(26)29(20)21)30(23-9-15-25(33-3)16-10-23)28(19)22-7-13-24(32-2)14-8-22/h4-18H,1-3H3
InChIKeyVGRJHDFNRSHRTR-UHFFFAOYSA-N
XLogP8.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2-bis(4-methoxyphenyl)-3-methylpyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-1-(4-methoxyphenyl)pyrene
CID 175568076
2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene
CID 175215990
1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol
CID 163210794
1-methoxy-2-(4-methoxyphenyl)pyrene
CID 174574739
9,24,36-tris(4-methoxyphenyl)tridecacyclo[20.18.2.22,5.16,10.126,30.03,18.04,15.019,41.023,37.025,35.038,42.014,44.034,43]hexatetraconta-1(40),2(46),3(18),4(15),5(45),6,8,10,12,14(44),16,19(41),20,22(42),23,25(35),26,28,30(43),31,33,36,38-tricosaene
CID 147141731
2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene
CID 163210798
(1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate
CID 175124483
7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene
CID 71105856
1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene
CID 150157195
3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione
CID 14737857
1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
CID 59391072
3,15-bis(4-methoxyphenyl)-26,27,29-triphenyldodecacyclo[18.17.2.221,24.15,9.02,16.04,14.017,38.022,34.023,31.025,30.035,39.013,42]dotetraconta-1(38),2,4(14),5,7,9(42),10,12,15,17,19,21(41),22(34),23(31),24(40),25,27,29,32,35(39),36-henicosaene
CID 163861356

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-methoxyphenyl)-3-methylpyrene?
The IUPAC name of 1,2-bis(4-methoxyphenyl)-3-methylpyrene (CID 172999756) is 1,2-bis(4-methoxyphenyl)-3-methylpyrene.
What is the SMILES notation for 1,2-bis(4-methoxyphenyl)-3-methylpyrene?
The canonical SMILES for 1,2-bis(4-methoxyphenyl)-3-methylpyrene is COc1ccc(-c2c(C)c3ccc4cccc5ccc(c2-c2ccc(OC)cc2)c3c45)cc1.
What is the InChIKey of 1,2-bis(4-methoxyphenyl)-3-methylpyrene?
The InChIKey is VGRJHDFNRSHRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O2/c1-19-26-17-11-20-5-4-6-21-12-18-27(31(26)29(20)21)30(23-9-15-25(33-3)16-10-23)28(19)22-7-13-24(32-2)14-8-22/h4-18H,1-3H3.
What are the key properties of 1,2-bis(4-methoxyphenyl)-3-methylpyrene?
1,2-bis(4-methoxyphenyl)-3-methylpyrene has a molecular weight of 428.53 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-methoxyphenyl)-3-methylpyrene is sourced from PubChem (CID 172999756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).