6,13-bis(prop-1-ynyl)pentacene

C28H18 — CID 15530601

IUPAC6,13-bis(prop-1-ynyl)pentacene
SMILESCC#Cc1c2cc3ccccc3cc2c(C#CC)c2cc3ccccc3cc12
InChIInChI=1S/C28H18/c1-3-9-23-25-15-19-11-5-7-13-21(19)17-27(25)24(10-4-2)28-18-22-14-8-6-12-20(22)16-26(23)28/h5-8,11-18H,1-2H3
InChIKeyPEGKWKVLBGNSBZ-UHFFFAOYSA-N
MW354.45 g/mol
LogP7.04
Rot. Bonds

About 6,13-bis(prop-1-ynyl)pentacene

6,13-bis(prop-1-ynyl)pentacene (PubChem CID 15530601) has the molecular formula C28H18 and a molecular weight of 354.45 g/mol. Its IUPAC name is 6,13-bis(prop-1-ynyl)pentacene.

Molecular Properties

Compound Name6,13-bis(prop-1-ynyl)pentacene
PubChem CID15530601
Molecular FormulaC28H18
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name6,13-bis(prop-1-ynyl)pentacene
SMILESCC#Cc1c2cc3ccccc3cc2c(C#CC)c2cc3ccccc3cc12
InChIInChI=1S/C28H18/c1-3-9-23-25-15-19-11-5-7-13-21(19)17-27(25)24(10-4-2)28-18-22-14-8-6-12-20(22)16-26(23)28/h5-8,11-18H,1-2H3
InChIKeyPEGKWKVLBGNSBZ-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene
CID 59779458
2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene
CID 161193415
2-methylbutan-2-yl-[2-[13-[2-(2-methylbutan-2-ylsilyl)ethynyl]pentacen-6-yl]ethynyl]silane
CID 173015130
3,15-bis(prop-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene
CID 144526896
2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane
CID 91570455
tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane
CID 143324806
trimethyl-[2-[1-methyl-13-(2-trimethylsilylethynyl)pentacen-6-yl]ethynyl]silane
CID 59775484
2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone
CID 58202769
propan-2-yl-[2-[13-[2-[propan-2-yl-bis(prop-1-en-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-bis(prop-1-en-2-yl)silane
CID 58202754
tri(propan-2-yl)-[2-[(2Z,26Z)-20,33,44-tris[2-tri(propan-2-yl)silylethynyl]-9-undecacyclo[26.20.0.04,25.06,23.08,21.010,19.012,17.030,47.032,45.034,43.036,41]octatetraconta-1(48),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46-tetracosaenyl]ethynyl]silane
CID 132506304

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(prop-1-ynyl)pentacene?
The IUPAC name of 6,13-bis(prop-1-ynyl)pentacene (CID 15530601) is 6,13-bis(prop-1-ynyl)pentacene.
What is the SMILES notation for 6,13-bis(prop-1-ynyl)pentacene?
The canonical SMILES for 6,13-bis(prop-1-ynyl)pentacene is CC#Cc1c2cc3ccccc3cc2c(C#CC)c2cc3ccccc3cc12.
What is the InChIKey of 6,13-bis(prop-1-ynyl)pentacene?
The InChIKey is PEGKWKVLBGNSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18/c1-3-9-23-25-15-19-11-5-7-13-21(19)17-27(25)24(10-4-2)28-18-22-14-8-6-12-20(22)16-26(23)28/h5-8,11-18H,1-2H3.
What are the key properties of 6,13-bis(prop-1-ynyl)pentacene?
6,13-bis(prop-1-ynyl)pentacene has a molecular weight of 354.45 g/mol, XLogP of 7.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(prop-1-ynyl)pentacene is sourced from PubChem (CID 15530601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).