pentacene;toluene

C29H22 — CID 160618494

IUPACpentacene;toluene
SMILESCc1ccccc1.c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C22H14.C7H8/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1;1-7-5-3-2-4-6-7/h1-14H;2-6H,1H3
InChIKeyRGJYTBNFMLYHKE-UHFFFAOYSA-N
MW370.50 g/mol
LogP8.29
Rot. Bonds

About pentacene;toluene

pentacene;toluene (PubChem CID 160618494) has the molecular formula C29H22 and a molecular weight of 370.50 g/mol. Its IUPAC name is pentacene;toluene.

Molecular Properties

Compound Namepentacene;toluene
PubChem CID160618494
Molecular FormulaC29H22
Molecular Weight370.50 g/mol
Exact Mass370.17
IUPAC Namepentacene;toluene
SMILESCc1ccccc1.c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C22H14.C7H8/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1;1-7-5-3-2-4-6-7/h1-14H;2-6H,1H3
InChIKeyRGJYTBNFMLYHKE-UHFFFAOYSA-N
XLogP8.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene
CID 161098980
ethane;pentacene
CID 91470616
benzene;toluene
CID 158487474
methylcyclotriacontapentadecaene
CID 101240530
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
titanium(2+);toluene
CID 22023820
ethane;naphthalene;propane;toluene
CID 91119516
ethane;naphthalene;propane;toluene
CID 159937735
9-anthracen-9-ylanthracene;toluene
CID 86148014
propane;toluene
CID 91364516
benzene;propane;toluene
CID 91053661
propane;toluene
CID 91263172

Frequently Asked Questions

What is the IUPAC name of pentacene;toluene?
The IUPAC name of pentacene;toluene (CID 160618494) is pentacene;toluene.
What is the SMILES notation for pentacene;toluene?
The canonical SMILES for pentacene;toluene is Cc1ccccc1.c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1.
What is the InChIKey of pentacene;toluene?
The InChIKey is RGJYTBNFMLYHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14.C7H8/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1;1-7-5-3-2-4-6-7/h1-14H;2-6H,1H3.
What are the key properties of pentacene;toluene?
pentacene;toluene has a molecular weight of 370.50 g/mol, XLogP of 8.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacene;toluene is sourced from PubChem (CID 160618494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).