methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene

C66H59N — CID 143980770

IUPACmethanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene
SMILESCN.Cc1ccc(-c2ccccc2)cc1.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2ccc3cccc4ccc1c2c34.Cc1cccc2ccccc12.Cc1ccccc1
InChIInChI=1S/2C17H12.C13H12.C11H10.C7H8.CH5N/c1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-5-3-2-4-6-7;1-2/h2*2-10H,1H3;2-10H,1H3;2-8H,1H3;2-6H,1H3;2H2,1H3
InChIKeyOQFUFHVRTYBESE-UHFFFAOYSA-N
MW866.21 g/mol
LogP18.07
Rot. Bonds1

About methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene

methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene (PubChem CID 143980770) has the molecular formula C66H59N and a molecular weight of 866.21 g/mol. Its IUPAC name is methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene.

Molecular Properties

Compound Namemethanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene
PubChem CID143980770
Molecular FormulaC66H59N
Molecular Weight866.21 g/mol
Exact Mass865.46
IUPAC Namemethanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene
SMILESCN.Cc1ccc(-c2ccccc2)cc1.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2ccc3cccc4ccc1c2c34.Cc1cccc2ccccc12.Cc1ccccc1
InChIInChI=1S/2C17H12.C13H12.C11H10.C7H8.CH5N/c1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-5-3-2-4-6-7;1-2/h2*2-10H,1H3;2-10H,1H3;2-8H,1H3;2-6H,1H3;2H2,1H3
InChIKeyOQFUFHVRTYBESE-UHFFFAOYSA-N
XLogP18.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.21
LogP ≤ 518.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene
CID 167628771
methanamine;1-methyl-4-phenylbenzene;1-methylpyrene;propane
CID 143743290
ethane;ethylbenzene;methane;3-methylfluoranthene;bis(1-methylnaphthalene);9-methylphenanthrene;bis(1-methyl-4-phenylbenzene);4-(4-methylphenyl)-N,N-diphenylaniline;1-methylpyrene;2-methylpyrene;toluene
CID 160629634
1-methyl-4-phenylnaphthalene;1-methyl-5-phenylnaphthalene;2-(4-methylphenyl)naphthalene;1,2-xylene;1,3-xylene;1,4-xylene
CID 162103415
anthracene;tris(1,1'-biphenyl);ethane;1-methylnaphthalene;phenanthrene;toluene
CID 161034460
ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene
CID 158817490
2-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylnaphthalene;1-methyl-5-phenylnaphthalene;2-methyl-6-phenylnaphthalene;2-methyl-7-phenylnaphthalene
CID 158886123
1-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]pyrene
CID 164706329
9-methylanthracene;3-methylfluoranthene;1-methylnaphthalene;2-methylnaphthalene;9-methylphenanthrene;9-(3-methylphenyl)phenanthrene
CID 159147015
ethane;1-methylnaphthalene;toluene
CID 91013579
15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
CID 140872789
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874

Frequently Asked Questions

What is the IUPAC name of methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene?
The IUPAC name of methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene (CID 143980770) is methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene.
What is the SMILES notation for methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene?
The canonical SMILES for methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene is CN.Cc1ccc(-c2ccccc2)cc1.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2ccc3cccc4ccc1c2c34.Cc1cccc2ccccc12.Cc1ccccc1.
What is the InChIKey of methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene?
The InChIKey is OQFUFHVRTYBESE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12.C13H12.C11H10.C7H8.CH5N/c1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-5-3-2-4-6-7;1-2/h2*2-10H,1H3;2-10H,1H3;2-8H,1H3;2-6H,1H3;2H2,1H3.
What are the key properties of methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene?
methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene has a molecular weight of 866.21 g/mol, XLogP of 18.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene is sourced from PubChem (CID 143980770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).