benzylbenzene;ethane;9H-fluorene;pyrene;toluene

C63H82 — CID 157273743

IUPACbenzylbenzene;ethane;9H-fluorene;pyrene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(Cc2ccccc2)cc1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C16H10.C13H10.C13H12.C7H8.7C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7-5-3-2-4-6-7;7*1-2/h1-10H;1-8H,9H2;1-10H,11H2;2-6H,1H3;7*1-2H3
InChIKeyAYVPBKGXYWGZQK-UHFFFAOYSA-N
MW839.35 g/mol
LogP20.30
Rot. Bonds2

About benzylbenzene;ethane;9H-fluorene;pyrene;toluene

benzylbenzene;ethane;9H-fluorene;pyrene;toluene (PubChem CID 157273743) has the molecular formula C63H82 and a molecular weight of 839.35 g/mol. Its IUPAC name is benzylbenzene;ethane;9H-fluorene;pyrene;toluene.

Molecular Properties

Compound Namebenzylbenzene;ethane;9H-fluorene;pyrene;toluene
PubChem CID157273743
Molecular FormulaC63H82
Molecular Weight839.35 g/mol
Exact Mass838.64
IUPAC Namebenzylbenzene;ethane;9H-fluorene;pyrene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(Cc2ccccc2)cc1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C16H10.C13H10.C13H12.C7H8.7C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7-5-3-2-4-6-7;7*1-2/h1-10H;1-8H,9H2;1-10H,11H2;2-6H,1H3;7*1-2H3
InChIKeyAYVPBKGXYWGZQK-UHFFFAOYSA-N
XLogP20.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.35
LogP ≤ 520.30
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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Frequently Asked Questions

What is the IUPAC name of benzylbenzene;ethane;9H-fluorene;pyrene;toluene?
The IUPAC name of benzylbenzene;ethane;9H-fluorene;pyrene;toluene (CID 157273743) is benzylbenzene;ethane;9H-fluorene;pyrene;toluene.
What is the SMILES notation for benzylbenzene;ethane;9H-fluorene;pyrene;toluene?
The canonical SMILES for benzylbenzene;ethane;9H-fluorene;pyrene;toluene is CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(Cc2ccccc2)cc1.c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of benzylbenzene;ethane;9H-fluorene;pyrene;toluene?
The InChIKey is AYVPBKGXYWGZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C13H10.C13H12.C7H8.7C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7-5-3-2-4-6-7;7*1-2/h1-10H;1-8H,9H2;1-10H,11H2;2-6H,1H3;7*1-2H3.
What are the key properties of benzylbenzene;ethane;9H-fluorene;pyrene;toluene?
benzylbenzene;ethane;9H-fluorene;pyrene;toluene has a molecular weight of 839.35 g/mol, XLogP of 20.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;ethane;9H-fluorene;pyrene;toluene is sourced from PubChem (CID 157273743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).