anthracene;1,2-dihydroacenaphthylene;perylene

C46H32 — CID 161092336

IUPACanthracene;1,2-dihydroacenaphthylene;perylene
SMILESc1cc2c3c(cccc3c1)CC2.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C20H12.C14H10.C12H10/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-12H;1-10H;1-6H,7-8H2
InChIKeyUHIQXKABBZSAGR-UHFFFAOYSA-N
MW584.76 g/mol
LogP12.67
Rot. Bonds

About anthracene;1,2-dihydroacenaphthylene;perylene

anthracene;1,2-dihydroacenaphthylene;perylene (PubChem CID 161092336) has the molecular formula C46H32 and a molecular weight of 584.76 g/mol. Its IUPAC name is anthracene;1,2-dihydroacenaphthylene;perylene.

Molecular Properties

Compound Nameanthracene;1,2-dihydroacenaphthylene;perylene
PubChem CID161092336
Molecular FormulaC46H32
Molecular Weight584.76 g/mol
Exact Mass584.25
IUPAC Nameanthracene;1,2-dihydroacenaphthylene;perylene
SMILESc1cc2c3c(cccc3c1)CC2.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C20H12.C14H10.C12H10/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-12H;1-10H;1-6H,7-8H2
InChIKeyUHIQXKABBZSAGR-UHFFFAOYSA-N
XLogP12.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 512.67
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

1,2-dihydroacenaphthylene;perylene
CID 157201241
1,2-dihydroacenaphthylene
CID 161018660
pentaphene;perylene
CID 159419403
anthracene;benzene;coronene;naphthalene;perylene;phenanthrene;pyrene;triphenylene
CID 159284619
1,2-dihydroacenaphthylene;dioxotitanium
CID 175288385
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene;tetracene
CID 173170734
1,2-dihydroacenaphthylene;9H-fluorene;propane
CID 158482516
heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
CID 22222732
2,3-dihydro-1H-benzo[a]phenalene
CID 6427872
acenaphthylene;anthracene;benzo[c]phenanthrene;chrysene;coronene;1,2-dihydroacenaphthylene;fluoranthene;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;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;naphthalene;pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene;perylene;phenanthrene;pyrene
CID 157163484
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
nonacyclo[20.10.1.113,17.02,10.04,9.012,33.023,31.025,30.021,34]tetratriaconta-1(32),2,4,6,8,10,12(33),13,15,17(34),18,20,22,24,26,28,30-heptadecaene
CID 91927721

Frequently Asked Questions

What is the IUPAC name of anthracene;1,2-dihydroacenaphthylene;perylene?
The IUPAC name of anthracene;1,2-dihydroacenaphthylene;perylene (CID 161092336) is anthracene;1,2-dihydroacenaphthylene;perylene.
What is the SMILES notation for anthracene;1,2-dihydroacenaphthylene;perylene?
The canonical SMILES for anthracene;1,2-dihydroacenaphthylene;perylene is c1cc2c3c(cccc3c1)CC2.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;1,2-dihydroacenaphthylene;perylene?
The InChIKey is UHIQXKABBZSAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.C14H10.C12H10/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-12H;1-10H;1-6H,7-8H2.
What are the key properties of anthracene;1,2-dihydroacenaphthylene;perylene?
anthracene;1,2-dihydroacenaphthylene;perylene has a molecular weight of 584.76 g/mol, XLogP of 12.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;1,2-dihydroacenaphthylene;perylene is sourced from PubChem (CID 161092336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).