ethane;3-(4-methylphenyl)perylene

C31H30 — CID 91033625

IUPACethane;3-(4-methylphenyl)perylene
SMILESCC.CC.Cc1ccc(-c2ccc3c4cccc5cccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C27H18.2C2H6/c1-17-11-13-18(14-12-17)20-15-16-25-23-8-3-6-19-5-2-7-22(26(19)23)24-10-4-9-21(20)27(24)25;2*1-2/h2-16H,1H3;2*1-2H3
InChIKeyZFFIUXRMHXJGCI-UHFFFAOYSA-N
MW402.58 g/mol
LogP9.77
Rot. Bonds1

About ethane;3-(4-methylphenyl)perylene

ethane;3-(4-methylphenyl)perylene (PubChem CID 91033625) has the molecular formula C31H30 and a molecular weight of 402.58 g/mol. Its IUPAC name is ethane;3-(4-methylphenyl)perylene.

Molecular Properties

Compound Nameethane;3-(4-methylphenyl)perylene
PubChem CID91033625
Molecular FormulaC31H30
Molecular Weight402.58 g/mol
Exact Mass402.23
IUPAC Nameethane;3-(4-methylphenyl)perylene
SMILESCC.CC.Cc1ccc(-c2ccc3c4cccc5cccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C27H18.2C2H6/c1-17-11-13-18(14-12-17)20-15-16-25-23-8-3-6-19-5-2-7-22(26(19)23)24-10-4-9-21(20)27(24)25;2*1-2/h2-16H,1H3;2*1-2H3
InChIKeyZFFIUXRMHXJGCI-UHFFFAOYSA-N
XLogP9.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 58734352
2-(4-perylen-3-ylphenyl)propan-2-amine
CID 88882788
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
3-(2-phenylphenyl)perylene
CID 174610298
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
bis(1-(2,2-diphenylethenyl)-4-methylbenzene);bis(8-[4-(2,2-diphenylethenyl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaene)
CID 159085112
ethane;3-methylperylene;4-methyl-N-phenyl-N-(4-phenylphenyl)aniline
CID 143269201
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
CID 140818378
8-(4-methylphenyl)-5-naphthalen-1-ylbenzo[c]phenanthrene
CID 59282122
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
3,6-di(perylen-3-yl)-1,8-naphthyridine
CID 58771597

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-methylphenyl)perylene?
The IUPAC name of ethane;3-(4-methylphenyl)perylene (CID 91033625) is ethane;3-(4-methylphenyl)perylene.
What is the SMILES notation for ethane;3-(4-methylphenyl)perylene?
The canonical SMILES for ethane;3-(4-methylphenyl)perylene is CC.CC.Cc1ccc(-c2ccc3c4cccc5cccc(c6cccc2c63)c54)cc1.
What is the InChIKey of ethane;3-(4-methylphenyl)perylene?
The InChIKey is ZFFIUXRMHXJGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18.2C2H6/c1-17-11-13-18(14-12-17)20-15-16-25-23-8-3-6-19-5-2-7-22(26(19)23)24-10-4-9-21(20)27(24)25;2*1-2/h2-16H,1H3;2*1-2H3.
What are the key properties of ethane;3-(4-methylphenyl)perylene?
ethane;3-(4-methylphenyl)perylene has a molecular weight of 402.58 g/mol, XLogP of 9.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-methylphenyl)perylene is sourced from PubChem (CID 91033625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).