1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene

C122H82 — CID 159957602

IUPAC1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene
SMILESCc1c2ccccc2c(C)c2c3cc4ccccc4cc3c3cc4ccccc4cc3c12.Cc1cc2ccc3cc(C)c4ccc5ccc6ccc1c1c6c5c4c3c21.Cc1ccc(C)c2cc3c4cc5ccccc5cc4c4cc5ccccc5cc4c3cc12.Cc1ccc2cc3c4cc5ccc(C)cc5cc4c4cc5ccccc5cc4c3cc2c1
InChIInChI=1S/3C32H22.C26H16/c1-19-25-13-7-8-14-26(25)20(2)32-30-18-24-12-6-4-10-22(24)16-28(30)27-15-21-9-3-5-11-23(21)17-29(27)31(19)32;1-19-11-12-20(2)26-18-32-30-16-24-10-6-4-8-22(24)14-28(30)27-13-21-7-3-5-9-23(21)15-29(27)31(32)17-25(19)26;1-19-7-9-23-15-29-30-16-24-10-8-20(2)12-26(24)18-32(30)28-14-22-6-4-3-5-21(22)13-27(28)31(29)17-25(23)11-19;1-13-11-17-5-6-18-12-14(2)20-10-8-16-4-3-15-7-9-19(13)25-21(15)22(16)26(20)24(18)23(17)25/h3*3-18H,1-2H3;3-12H,1-2H3
InChIKeyOCXKATIKZDJSHB-UHFFFAOYSA-N
MW1548.00 g/mol
LogP35.20
Rot. Bonds

About 1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene

1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene (PubChem CID 159957602) has the molecular formula C122H82 and a molecular weight of 1548.00 g/mol. Its IUPAC name is 1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene.

Molecular Properties

Compound Name1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene
PubChem CID159957602
Molecular FormulaC122H82
Molecular Weight1548.00 g/mol
Exact Mass1546.64
IUPAC Name1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene
SMILESCc1c2ccccc2c(C)c2c3cc4ccccc4cc3c3cc4ccccc4cc3c12.Cc1cc2ccc3cc(C)c4ccc5ccc6ccc1c1c6c5c4c3c21.Cc1ccc(C)c2cc3c4cc5ccccc5cc4c4cc5ccccc5cc4c3cc12.Cc1ccc2cc3c4cc5ccc(C)cc5cc4c4cc5ccccc5cc4c3cc2c1
InChIInChI=1S/3C32H22.C26H16/c1-19-25-13-7-8-14-26(25)20(2)32-30-18-24-12-6-4-10-22(24)16-28(30)27-15-21-9-3-5-11-23(21)17-29(27)31(19)32;1-19-11-12-20(2)26-18-32-30-16-24-10-6-4-8-22(24)14-28(30)27-13-21-7-3-5-9-23(21)15-29(27)31(32)17-25(19)26;1-19-7-9-23-15-29-30-16-24-10-8-20(2)12-26(24)18-32(30)28-14-22-6-4-3-5-21(22)13-27(28)31(29)17-25(23)11-19;1-13-11-17-5-6-18-12-14(2)20-10-8-16-4-3-15-7-9-19(13)25-21(15)22(16)26(20)24(18)23(17)25/h3*3-18H,1-2H3;3-12H,1-2H3
InChIKeyOCXKATIKZDJSHB-UHFFFAOYSA-N
XLogP35.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001548.00
LogP ≤ 535.20
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

2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene
CID 159763691
1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane
CID 161265902
benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene
CID 163844933
3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene
CID 158321932
30-methylundecacyclo[36.3.1.02,27.04,25.06,23.07,12.013,22.015,20.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 123954311
2-methylperylene;3-methylperylene
CID 157412879
nonacyclo[23.5.2.02,15.04,13.06,11.016,29.019,28.022,27.026,30]dotriaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25,31-hexadecaene
CID 86253015
undecacyclo[30.6.2.02,11.04,9.012,37.015,36.018,35.019,28.021,26.029,34.033,38]tetraconta-1(38),2,4,6,8,10,12(37),13,15(36),16,18(35),19,21,23,25,27,29(34),30,32,39-icosaene
CID 21083012
1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene
CID 161242482
1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene
CID 160604246
2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene
CID 157392918
1,2-dimethylnaphthalene;1,3-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene
CID 157418786

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene?
The IUPAC name of 1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene (CID 159957602) is 1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene.
What is the SMILES notation for 1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene?
The canonical SMILES for 1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene is Cc1c2ccccc2c(C)c2c3cc4ccccc4cc3c3cc4ccccc4cc3c12.Cc1cc2ccc3cc(C)c4ccc5ccc6ccc1c1c6c5c4c3c21.Cc1ccc(C)c2cc3c4cc5ccccc5cc4c4cc5ccccc5cc4c3cc12.Cc1ccc2cc3c4cc5ccc(C)cc5cc4c4cc5ccccc5cc4c3cc2c1.
What is the InChIKey of 1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene?
The InChIKey is OCXKATIKZDJSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C32H22.C26H16/c1-19-25-13-7-8-14-26(25)20(2)32-30-18-24-12-6-4-10-22(24)16-28(30)27-15-21-9-3-5-11-23(21)17-29(27)31(19)32;1-19-11-12-20(2)26-18-32-30-16-24-10-6-4-8-22(24)14-28(30)27-13-21-7-3-5-9-23(21)15-29(27)31(32)17-25(19)26;1-19-7-9-23-15-29-30-16-24-10-8-20(2)12-26(24)18-32(30)28-14-22-6-4-3-5-21(22)13-27(28)31(29)17-25(23)11-19;1-13-11-17-5-6-18-12-14(2)20-10-8-16-4-3-15-7-9-19(13)25-21(15)22(16)26(20)24(18)23(17)25/h3*3-18H,1-2H3;3-12H,1-2H3.
What are the key properties of 1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene?
1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene has a molecular weight of 1548.00 g/mol, XLogP of 35.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene is sourced from PubChem (CID 159957602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).