1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene

C95H80F2 — CID 160554651

IUPAC1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene
SMILESCc1cc2c3c4c(ccc3c1)C=CCC4=CC2.Cc1cc2c3c4c(cccc14)CC=C3CC=C2.Cc1ccc2c3c4c(ccc13)C=CCC4=CC2.Cc1ccc2cc3ccccc3cc2c1.Cc1cccc(F)c1.Cc1cccc2cc3ccccc3cc12.Cc1ccccc1F
InChIInChI=1S/3C17H14.2C15H12.2C7H7F/c1-11-10-14-6-2-4-12-8-9-13-5-3-7-15(11)17(13)16(12)14;1-11-9-14-7-5-12-3-2-4-13-6-8-15(10-11)17(14)16(12)13;1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13;1-11-5-4-8-14-9-12-6-2-3-7-13(12)10-15(11)14;1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h2-3,5-8,10H,4,9H2,1H3;2-3,5-7,9-10H,4,8H2,1H3;2,4-7,9-10H,3,8H2,1H3;2*2-10H,1H3;2*2-5H,1H3
InChIKeyQYNDXUGSDHXAAM-UHFFFAOYSA-N
MW1259.68 g/mol
LogP26.38
Rot. Bonds

About 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene

1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene (PubChem CID 160554651) has the molecular formula C95H80F2 and a molecular weight of 1259.68 g/mol. Its IUPAC name is 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene.

Molecular Properties

Compound Name1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene
PubChem CID160554651
Molecular FormulaC95H80F2
Molecular Weight1259.68 g/mol
Exact Mass1258.62
IUPAC Name1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene
SMILESCc1cc2c3c4c(ccc3c1)C=CCC4=CC2.Cc1cc2c3c4c(cccc14)CC=C3CC=C2.Cc1ccc2c3c4c(ccc13)C=CCC4=CC2.Cc1ccc2cc3ccccc3cc2c1.Cc1cccc(F)c1.Cc1cccc2cc3ccccc3cc12.Cc1ccccc1F
InChIInChI=1S/3C17H14.2C15H12.2C7H7F/c1-11-10-14-6-2-4-12-8-9-13-5-3-7-15(11)17(13)16(12)14;1-11-9-14-7-5-12-3-2-4-13-6-8-15(10-11)17(14)16(12)13;1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13;1-11-5-4-8-14-9-12-6-2-3-7-13(12)10-15(11)14;1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h2-3,5-8,10H,4,9H2,1H3;2-3,5-7,9-10H,4,8H2,1H3;2,4-7,9-10H,3,8H2,1H3;2*2-10H,1H3;2*2-5H,1H3
InChIKeyQYNDXUGSDHXAAM-UHFFFAOYSA-N
XLogP26.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.68
LogP ≤ 526.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene with MolForge

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Related Compounds

Benzo[a]pyrene
CID 2336
Pyrene
CID 31423
BENZ(a)ANTHRACENE
CID 5954
Benzo(ghi)perylene
CID 9117
Benzo(E)Pyrene
CID 9128
Chrysene
CID 9171
7,12-Dimethylbenz(a)anthracene
CID 6001
1-Methylpyrene
CID 16932
Dibenzo(a,l)pyrene
CID 9119
DIBENZ(a,h)ANTHRACENE
CID 5889
Dibenzo(a,i)pyrene
CID 9106
Dibenzo(a,h)pyrene
CID 9108

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene?
The IUPAC name of 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene (CID 160554651) is 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene.
What is the SMILES notation for 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene?
The canonical SMILES for 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene is Cc1cc2c3c4c(ccc3c1)C=CCC4=CC2.Cc1cc2c3c4c(cccc14)CC=C3CC=C2.Cc1ccc2c3c4c(ccc13)C=CCC4=CC2.Cc1ccc2cc3ccccc3cc2c1.Cc1cccc(F)c1.Cc1cccc2cc3ccccc3cc12.Cc1ccccc1F.
What is the InChIKey of 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene?
The InChIKey is QYNDXUGSDHXAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H14.2C15H12.2C7H7F/c1-11-10-14-6-2-4-12-8-9-13-5-3-7-15(11)17(13)16(12)14;1-11-9-14-7-5-12-3-2-4-13-6-8-15(10-11)17(14)16(12)13;1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13;1-11-5-4-8-14-9-12-6-2-3-7-13(12)10-15(11)14;1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h2-3,5-8,10H,4,9H2,1H3;2-3,5-7,9-10H,4,8H2,1H3;2,4-7,9-10H,3,8H2,1H3;2*2-10H,1H3;2*2-5H,1H3.
What are the key properties of 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene?
1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene has a molecular weight of 1259.68 g/mol, XLogP of 26.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methylanthracene;2-methylanthracene;5-methyl-1,9-dihydropyrene;6-methyl-1,9-dihydropyrene;7-methyl-1,9-dihydropyrene is sourced from PubChem (CID 160554651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).