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

C185H201N — CID 160629634

IUPACethane;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
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CCc1ccccc1.Cc1cc2ccc3cccc4ccc(c1)c2c34.Cc1cc2ccccc2c2ccccc12.Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2ccc3cccc4ccc1c2c34.Cc1cccc2ccccc12.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C25H21N.3C17H12.C15H12.2C13H12.2C11H10.C8H10.3C7H8.7C2H6.3CH4/c1-20-12-14-21(15-13-20)22-16-18-25(19-17-22)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;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;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;2*1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;2*1-9-5-4-7-10-6-2-3-8-11(9)10;1-2-8-6-4-3-5-7-8;3*1-7-5-3-2-4-6-7;7*1-2;;;/h2-19H,1H3;3*2-10H,1H3;2-10H,1H3;2*2-10H,1H3;2*2-8H,1H3;3-7H,2H2,1H3;3*2-6H,1H3;7*1-2H3;3*1H4
InChIKeyRHTGYRGJFOLOCM-UHFFFAOYSA-N
MW2438.65 g/mol
LogP56.96
Rot. Bonds7

About 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

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 (PubChem CID 160629634) has the molecular formula C185H201N and a molecular weight of 2438.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID160629634
Molecular FormulaC185H201N
Molecular Weight2438.65 g/mol
Exact Mass2436.58
IUPAC Nameethane;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
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CCc1ccccc1.Cc1cc2ccc3cccc4ccc(c1)c2c34.Cc1cc2ccccc2c2ccccc12.Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2ccc3cccc4ccc1c2c34.Cc1cccc2ccccc12.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C25H21N.3C17H12.C15H12.2C13H12.2C11H10.C8H10.3C7H8.7C2H6.3CH4/c1-20-12-14-21(15-13-20)22-16-18-25(19-17-22)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;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;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;2*1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;2*1-9-5-4-7-10-6-2-3-8-11(9)10;1-2-8-6-4-3-5-7-8;3*1-7-5-3-2-4-6-7;7*1-2;;;/h2-19H,1H3;3*2-10H,1H3;2-10H,1H3;2*2-10H,1H3;2*2-8H,1H3;3-7H,2H2,1H3;3*2-6H,1H3;7*1-2H3;3*1H4
InChIKeyRHTGYRGJFOLOCM-UHFFFAOYSA-N
XLogP56.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms186
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002438.65
LogP ≤ 556.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methanamine;3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;toluene
CID 143980770
9-methylanthracene;3-methylfluoranthene;1-methylnaphthalene;2-methylnaphthalene;9-methylphenanthrene;9-(3-methylphenyl)phenanthrene
CID 159147015
3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene
CID 167628771
ethane;3-methylperylene;4-methyl-N-phenyl-N-(4-phenylphenyl)aniline
CID 143269201
3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene
CID 158321932
ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene
CID 158817490
N-[4-[4-(N-fluoranthen-8-ylanilino)phenyl]phenyl]-N-phenylfluoranthen-8-amine;N-[4-[4-(N-phenanthren-2-ylanilino)phenyl]phenyl]-N-phenylphenanthren-2-amine;N-phenyl-N-[4-[4-(N-pyren-2-ylanilino)phenyl]phenyl]pyren-2-amine
CID 158524889
9-methylphenanthrene;1-methyl-4-phenylnaphthalene;1-methyl-5-phenylnaphthalene;2-(4-methylphenyl)naphthalene;2-methyl-6-phenylnaphthalene
CID 157493896
N,3-dimethyl-N-(3-methylphenyl)aniline;N-methyl-N,4-diphenylaniline;N-methyl-N-phenylaniline;N-methyl-4-phenyl-N-(4-phenylphenyl)aniline;1-methylpyrene;2-methylpyrene
CID 158173263
1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene
CID 161242482
N-phenanthren-2-yl-N-(4-phenylphenyl)fluoranthen-8-amine
CID 166875448
5-(3,5-diphenylphenyl)-2-methyl-1,3-diphenylbenzene;methane;1-methylcoronene;10-methylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene;1-methyl-4-naphthalen-1-ylnaphthalene;1-(4-methylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 162158854

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.CC.CC.CC.CC.CC.CC.CC.CCc1ccccc1.Cc1cc2ccc3cccc4ccc(c1)c2c34.Cc1cc2ccccc2c2ccccc12.Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2ccc3cccc4ccc1c2c34.Cc1cccc2ccccc12.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is RHTGYRGJFOLOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N.3C17H12.C15H12.2C13H12.2C11H10.C8H10.3C7H8.7C2H6.3CH4/c1-20-12-14-21(15-13-20)22-16-18-25(19-17-22)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;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;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;2*1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;2*1-9-5-4-7-10-6-2-3-8-11(9)10;1-2-8-6-4-3-5-7-8;3*1-7-5-3-2-4-6-7;7*1-2;;;/h2-19H,1H3;3*2-10H,1H3;2-10H,1H3;2*2-10H,1H3;2*2-8H,1H3;3-7H,2H2,1H3;3*2-6H,1H3;7*1-2H3;3*1H4.
What are the key properties of 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?
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 has a molecular weight of 2438.65 g/mol, XLogP of 56.96, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160629634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).