anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene

C122H96O6 — CID 158740901

IUPACanthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene
SMILESCOc1c2ccccc2c(OC)c2cc(C)ccc12.COc1c2ccccc2c(OC)c2ccccc12.COc1ccc(OC)c2ccccc12.Cc1ccc2cc3ccccc3cc2c1.c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34.c1ccc2cc3c(ccc4ccccc43)cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C20H12.C18H12.C17H16O2.C16H14O2.C15H12.C14H10.C12H12O2.C10H8/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14;1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;1-11-8-9-14-15(10-11)17(19-3)13-7-5-4-6-12(13)16(14)18-2;1-17-15-11-7-3-5-9-13(11)16(18-2)14-10-6-4-8-12(14)15;1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-13-11-7-8-12(14-2)10-6-4-3-5-9(10)11;1-2-6-10-8-4-3-7-9(10)5-1/h1-12H;1-12H;4-10H,1-3H3;3-10H,1-2H3;2-10H,1H3;1-10H;3-8H,1-2H3;1-8H
InChIKeyIMGYCGIIKZRPHY-UHFFFAOYSA-N
MW1658.10 g/mol
LogP33.20
Rot. Bonds6

About anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene

anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene (PubChem CID 158740901) has the molecular formula C122H96O6 and a molecular weight of 1658.10 g/mol. Its IUPAC name is anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene.

Molecular Properties

Compound Nameanthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene
PubChem CID158740901
Molecular FormulaC122H96O6
Molecular Weight1658.10 g/mol
Exact Mass1656.72
IUPAC Nameanthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene
SMILESCOc1c2ccccc2c(OC)c2cc(C)ccc12.COc1c2ccccc2c(OC)c2ccccc12.COc1ccc(OC)c2ccccc12.Cc1ccc2cc3ccccc3cc2c1.c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34.c1ccc2cc3c(ccc4ccccc43)cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1
InChIInChI=1S/C20H12.C18H12.C17H16O2.C16H14O2.C15H12.C14H10.C12H12O2.C10H8/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14;1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;1-11-8-9-14-15(10-11)17(19-3)13-7-5-4-6-12(13)16(14)18-2;1-17-15-11-7-3-5-9-13(11)16(18-2)14-10-6-4-8-12(14)15;1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-13-11-7-8-12(14-2)10-6-4-3-5-9(10)11;1-2-6-10-8-4-3-7-9(10)5-1/h1-12H;1-12H;4-10H,1-3H3;3-10H,1-2H3;2-10H,1H3;1-10H;3-8H,1-2H3;1-8H
InChIKeyIMGYCGIIKZRPHY-UHFFFAOYSA-N
XLogP33.20
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001658.10
LogP ≤ 533.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene
CID 158321932
anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene
CID 158574724
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
benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
CID 159525445
decacyclo[20.12.0.02,11.03,8.04,33.012,21.015,20.019,24.023,28.029,34]tetratriaconta-1,3(8),4,6,9,11,13,15(20),16,18,21,23,25,27,29,31,33-heptadecaene;heptacyclo[12.12.0.02,11.03,8.04,25.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21(26),22,24-tridecaene;heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene;heptacyclo[15.7.1.12,6.03,16.04,13.05,10.021,25]hexacosa-1(24),2(26),3(16),4(13),5(10),6,8,11,14,17,19,21(25),22-tridecaene;heptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21(26),22,24-tridecaene;heptacyclo[14.10.2.02,7.08,28.010,15.019,27.020,25]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19(27),20,22,24-tetradecaene;heptacyclo[16.12.0.02,15.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene;nonacyclo[16.12.0.02,15.03,12.04,9.05,30.06,27.020,29.023,28]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21,23(28),24,26,29-pentadecaene;octacyclo[14.10.2.02,15.03,12.04,9.05,26.020,28.023,27]octacosa-1(26),2(15),3(12),4(9),5,7,10,13,16,18,20(28),21,23(27),24-tetradecaene;octacyclo[14.10.2.27,10.02,15.03,8.09,14.020,28.023,27]triaconta-1(26),2(15),3,5,7,9,11,13,16,18,20(28),21,23(27),24,29-pentadecaene
CID 163503636
6,25-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene
CID 122386604
2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene
CID 164992833
1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene
CID 158709590
7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene
CID 71619168
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
pentaphene;perylene
CID 159419403
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911

Frequently Asked Questions

What is the IUPAC name of anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene?
The IUPAC name of anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene (CID 158740901) is anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene.
What is the SMILES notation for anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene?
The canonical SMILES for anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene is COc1c2ccccc2c(OC)c2cc(C)ccc12.COc1c2ccccc2c(OC)c2ccccc12.COc1ccc(OC)c2ccccc12.Cc1ccc2cc3ccccc3cc2c1.c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34.c1ccc2cc3c(ccc4ccccc43)cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.
What is the InChIKey of anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene?
The InChIKey is IMGYCGIIKZRPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.C18H12.C17H16O2.C16H14O2.C15H12.C14H10.C12H12O2.C10H8/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14;1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;1-11-8-9-14-15(10-11)17(19-3)13-7-5-4-6-12(13)16(14)18-2;1-17-15-11-7-3-5-9-13(11)16(18-2)14-10-6-4-8-12(14)15;1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-13-11-7-8-12(14-2)10-6-4-3-5-9(10)11;1-2-6-10-8-4-3-7-9(10)5-1/h1-12H;1-12H;4-10H,1-3H3;3-10H,1-2H3;2-10H,1H3;1-10H;3-8H,1-2H3;1-8H.
What are the key properties of anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene?
anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene has a molecular weight of 1658.10 g/mol, XLogP of 33.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;benzo[a]anthracene;benzo[a]pyrene;9,10-dimethoxyanthracene;9,10-dimethoxy-2-methylanthracene;1,4-dimethoxynaphthalene;2-methylanthracene;naphthalene is sourced from PubChem (CID 158740901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).