3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene

C91H78 — CID 167628771

IUPAC3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene
SMILESCc1ccc(-c2ccccc2)cc1.Cc1ccc2c(c1)C(C)(C)c1ccccc1-2.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2ccc3cccc4ccc1c2c34.Cc1cccc2ccccc12.Cc1ccccc1.c1ccc2ccccc2c1
InChIInChI=1S/2C17H12.C16H16.C13H12.C11H10.C10H8.C7H8/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;1-11-8-9-13-12-6-4-5-7-14(12)16(2,3)15(13)10-11;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;1-2-6-10-8-4-3-7-9(10)5-1;1-7-5-3-2-4-6-7/h2*2-10H,1H3;4-10H,1-3H3;2-10H,1H3;2-8H,1H3;1-8H;2-6H,1H3
InChIKeyNMJNVDIOCYGMNM-UHFFFAOYSA-N
MW1171.62 g/mol
LogP25.63
Rot. Bonds1

About 3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene

3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene (PubChem CID 167628771) has the molecular formula C91H78 and a molecular weight of 1171.62 g/mol. Its IUPAC name is 3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene.

Molecular Properties

Compound Name3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene
PubChem CID167628771
Molecular FormulaC91H78
Molecular Weight1171.62 g/mol
Exact Mass1170.61
IUPAC Name3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene
SMILESCc1ccc(-c2ccccc2)cc1.Cc1ccc2c(c1)C(C)(C)c1ccccc1-2.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2ccc3cccc4ccc1c2c34.Cc1cccc2ccccc12.Cc1ccccc1.c1ccc2ccccc2c1
InChIInChI=1S/2C17H12.C16H16.C13H12.C11H10.C10H8.C7H8/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;1-11-8-9-13-12-6-4-5-7-14(12)16(2,3)15(13)10-11;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;1-2-6-10-8-4-3-7-9(10)5-1;1-7-5-3-2-4-6-7/h2*2-10H,1H3;4-10H,1-3H3;2-10H,1H3;2-8H,1H3;1-8H;2-6H,1H3
InChIKeyNMJNVDIOCYGMNM-UHFFFAOYSA-N
XLogP25.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.62
LogP ≤ 525.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene?
The IUPAC name of 3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene (CID 167628771) is 3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene.
What is the SMILES notation for 3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene?
The canonical SMILES for 3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene is Cc1ccc(-c2ccccc2)cc1.Cc1ccc2c(c1)C(C)(C)c1ccccc1-2.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2ccc3cccc4ccc1c2c34.Cc1cccc2ccccc12.Cc1ccccc1.c1ccc2ccccc2c1.
What is the InChIKey of 3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene?
The InChIKey is NMJNVDIOCYGMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12.C16H16.C13H12.C11H10.C10H8.C7H8/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;1-11-8-9-13-12-6-4-5-7-14(12)16(2,3)15(13)10-11;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;1-2-6-10-8-4-3-7-9(10)5-1;1-7-5-3-2-4-6-7/h2*2-10H,1H3;4-10H,1-3H3;2-10H,1H3;2-8H,1H3;1-8H;2-6H,1H3.
What are the key properties of 3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene?
3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene has a molecular weight of 1171.62 g/mol, XLogP of 25.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene is sourced from PubChem (CID 167628771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).