benzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene

C49H52 — CID 159465264

IUPACbenzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene
SMILESC1=Cc2ccccc2C1.Cc1cc(C)cc(C)c1.Cc1ccccc1.Cc1ccccc1C.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C10H8.C9H8.C9H12.C8H10.C7H8.C6H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9-7-3-6-8(9)4-1;1-7-4-8(2)6-9(3)5-7;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1/h1-8H;1-6H,7H2;4-6H,1-3H3;3-6H,1-2H3;2-6H,1H3;1-6H
InChIKeyLVCFQDBLHCQZJC-UHFFFAOYSA-N
MW640.96 g/mol
LogP13.69
Rot. Bonds

About benzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene

benzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene (PubChem CID 159465264) has the molecular formula C49H52 and a molecular weight of 640.96 g/mol. Its IUPAC name is benzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene.

Molecular Properties

Compound Namebenzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene
PubChem CID159465264
Molecular FormulaC49H52
Molecular Weight640.96 g/mol
Exact Mass640.41
IUPAC Namebenzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene
SMILESC1=Cc2ccccc2C1.Cc1cc(C)cc(C)c1.Cc1ccccc1.Cc1ccccc1C.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C10H8.C9H8.C9H12.C8H10.C7H8.C6H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9-7-3-6-8(9)4-1;1-7-4-8(2)6-9(3)5-7;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1/h1-8H;1-6H,7H2;4-6H,1-3H3;3-6H,1-2H3;2-6H,1H3;1-6H
InChIKeyLVCFQDBLHCQZJC-UHFFFAOYSA-N
XLogP13.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.96
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene?
The IUPAC name of benzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene (CID 159465264) is benzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene.
What is the SMILES notation for benzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene?
The canonical SMILES for benzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene is C1=Cc2ccccc2C1.Cc1cc(C)cc(C)c1.Cc1ccccc1.Cc1ccccc1C.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of benzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene?
The InChIKey is LVCFQDBLHCQZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H8.C9H12.C8H10.C7H8.C6H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9-7-3-6-8(9)4-1;1-7-4-8(2)6-9(3)5-7;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1/h1-8H;1-6H,7H2;4-6H,1-3H3;3-6H,1-2H3;2-6H,1H3;1-6H.
What are the key properties of benzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene?
benzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene has a molecular weight of 640.96 g/mol, XLogP of 13.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1H-indene;naphthalene;toluene;1,3,5-trimethylbenzene;1,2-xylene is sourced from PubChem (CID 159465264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).