3-perylen-3-yloxyperylene

C40H22O — CID 174459664

IUPAC3-perylen-3-yloxyperylene
SMILESc1cc2cccc3c4ccc(Oc5ccc6c7cccc8cccc(c9cccc5c96)c87)c5cccc(c(c1)c23)c54
InChIInChI=1S/C40H22O/c1-7-23-9-3-13-27-31-19-21-35(33-17-5-15-29(39(31)33)25(11-1)37(23)27)41-36-22-20-32-28-14-4-10-24-8-2-12-26(38(24)28)30-16-6-18-34(36)40(30)32/h1-22H
InChIKeyOWADYHZRQWROED-UHFFFAOYSA-N
MW518.62 g/mol
LogP11.58
Rot. Bonds2

About 3-perylen-3-yloxyperylene

3-perylen-3-yloxyperylene (PubChem CID 174459664) has the molecular formula C40H22O and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-perylen-3-yloxyperylene.

Molecular Properties

Compound Name3-perylen-3-yloxyperylene
PubChem CID174459664
Molecular FormulaC40H22O
Molecular Weight518.62 g/mol
Exact Mass518.17
IUPAC Name3-perylen-3-yloxyperylene
SMILESc1cc2cccc3c4ccc(Oc5ccc6c7cccc8cccc(c9cccc5c96)c87)c5cccc(c(c1)c23)c54
InChIInChI=1S/C40H22O/c1-7-23-9-3-13-27-31-19-21-35(33-17-5-15-29(39(31)33)25(11-1)37(23)27)41-36-22-20-32-28-14-4-10-24-8-2-12-26(38(24)28)30-16-6-18-34(36)40(30)32/h1-22H
InChIKeyOWADYHZRQWROED-UHFFFAOYSA-N
XLogP11.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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
undecacyclo[23.13.1.126,30.02,23.03,12.06,11.010,15.013,22.014,19.035,39.034,40]tetraconta-1(38),2,4,6(11),7,9,12,14(19),15,17,20,22,24,26,28,30(40),31,33,35(39),36-icosaene
CID 12771537
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
3-fluoroperylene
CID 10978520
3-(2-butan-2-yloxyethoxy)perylene;methane
CID 161464662
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 102312197
1-phenyl-6-(6-phenylpyren-1-yl)oxypyrene
CID 59557541
butane;perylene
CID 159762170
pentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(50),2(42),3(13),4,6,8(54),9,11,14,16(39),17(27),18,20,22(53),23,25,28(38),29,31,33(52),34,36,40,43,45,47(51),48-heptacosaene
CID 57357666
ethane-1,2-diol;perylene
CID 87614452

Frequently Asked Questions

What is the IUPAC name of 3-perylen-3-yloxyperylene?
The IUPAC name of 3-perylen-3-yloxyperylene (CID 174459664) is 3-perylen-3-yloxyperylene.
What is the SMILES notation for 3-perylen-3-yloxyperylene?
The canonical SMILES for 3-perylen-3-yloxyperylene is c1cc2cccc3c4ccc(Oc5ccc6c7cccc8cccc(c9cccc5c96)c87)c5cccc(c(c1)c23)c54.
What is the InChIKey of 3-perylen-3-yloxyperylene?
The InChIKey is OWADYHZRQWROED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22O/c1-7-23-9-3-13-27-31-19-21-35(33-17-5-15-29(39(31)33)25(11-1)37(23)27)41-36-22-20-32-28-14-4-10-24-8-2-12-26(38(24)28)30-16-6-18-34(36)40(30)32/h1-22H.
What are the key properties of 3-perylen-3-yloxyperylene?
3-perylen-3-yloxyperylene has a molecular weight of 518.62 g/mol, XLogP of 11.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-perylen-3-yloxyperylene is sourced from PubChem (CID 174459664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).