2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene

C56H34 — CID 59779458

IUPAC2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene
SMILESCC#Cc1c2ccc(-c3ccc4c(C#CC)c5cc6cc7ccccc7cc6cc5c(C#CC)c4c3)cc2c(C#CC)c2cc3cc4ccccc4cc3cc12
InChIInChI=1S/C56H34/c1-5-13-45-49-23-21-39(29-51(49)47(15-7-3)55-33-43-27-37-19-11-9-17-35(37)25-41(43)31-53(45)55)40-22-24-50-46(14-6-2)54-32-42-26-36-18-10-12-20-38(36)28-44(42)34-56(54)48(16-8-4)52(50)30-40/h9-12,17-34H,1-4H3
InChIKeyYZVPQPVZLFVEQV-UHFFFAOYSA-N
MW706.89 g/mol
LogP14.06
Rot. Bonds1

About 2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene

2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene (PubChem CID 59779458) has the molecular formula C56H34 and a molecular weight of 706.89 g/mol. Its IUPAC name is 2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene.

Molecular Properties

Compound Name2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene
PubChem CID59779458
Molecular FormulaC56H34
Molecular Weight706.89 g/mol
Exact Mass706.27
IUPAC Name2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene
SMILESCC#Cc1c2ccc(-c3ccc4c(C#CC)c5cc6cc7ccccc7cc6cc5c(C#CC)c4c3)cc2c(C#CC)c2cc3cc4ccccc4cc3cc12
InChIInChI=1S/C56H34/c1-5-13-45-49-23-21-39(29-51(49)47(15-7-3)55-33-43-27-37-19-11-9-17-35(37)25-41(43)31-53(45)55)40-22-24-50-46(14-6-2)54-32-42-26-36-18-10-12-20-38(36)28-44(42)34-56(54)48(16-8-4)52(50)30-40/h9-12,17-34H,1-4H3
InChIKeyYZVPQPVZLFVEQV-UHFFFAOYSA-N
XLogP14.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 514.06
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

6,13-bis(prop-1-ynyl)pentacene
CID 15530601
2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene
CID 161193415
2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium
CID 145107600
3-(7-pentaphen-3-ylnaphthalen-2-yl)pentaphene
CID 59805099
triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane
CID 87137511
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
9-benzo[a]anthracen-9-ylbenzo[a]anthracene
CID 123664298
ethane;pentacene
CID 91470616
2-[2,6-bis(5-naphthalen-2-ylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 102141647
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
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
CID 140513748
CID 140513748

Frequently Asked Questions

What is the IUPAC name of 2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene?
The IUPAC name of 2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene (CID 59779458) is 2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene.
What is the SMILES notation for 2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene?
The canonical SMILES for 2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene is CC#Cc1c2ccc(-c3ccc4c(C#CC)c5cc6cc7ccccc7cc6cc5c(C#CC)c4c3)cc2c(C#CC)c2cc3cc4ccccc4cc3cc12.
What is the InChIKey of 2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene?
The InChIKey is YZVPQPVZLFVEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34/c1-5-13-45-49-23-21-39(29-51(49)47(15-7-3)55-33-43-27-37-19-11-9-17-35(37)25-41(43)31-53(45)55)40-22-24-50-46(14-6-2)54-32-42-26-36-18-10-12-20-38(36)28-44(42)34-56(54)48(16-8-4)52(50)30-40/h9-12,17-34H,1-4H3.
What are the key properties of 2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene?
2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene has a molecular weight of 706.89 g/mol, XLogP of 14.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,14-bis(prop-1-ynyl)pentacen-2-yl]-5,14-bis(prop-1-ynyl)pentacene is sourced from PubChem (CID 59779458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).