1-ethynyl-6,13-bis(4-pentylphenyl)pentacene

C46H42 — CID 140513754

IUPAC1-ethynyl-6,13-bis(4-pentylphenyl)pentacene
SMILESC#Cc1cccc2cc3c(-c4ccc(CCCCC)cc4)c4cc5ccccc5cc4c(-c4ccc(CCCCC)cc4)c3cc12
InChIInChI=1S/C46H42/c1-4-7-9-14-32-20-24-35(25-21-32)45-41-28-37-16-11-12-17-38(37)29-42(41)46(36-26-22-33(23-27-36)15-10-8-5-2)44-31-40-34(6-3)18-13-19-39(40)30-43(44)45/h3,11-13,16-31H,4-5,7-10,14-15H2,1-2H3
InChIKeyMAAFCPQPPUPMID-UHFFFAOYSA-N
MW594.84 g/mol
LogP13.08
Rot. Bonds10

About 1-ethynyl-6,13-bis(4-pentylphenyl)pentacene

1-ethynyl-6,13-bis(4-pentylphenyl)pentacene (PubChem CID 140513754) has the molecular formula C46H42 and a molecular weight of 594.84 g/mol. Its IUPAC name is 1-ethynyl-6,13-bis(4-pentylphenyl)pentacene.

Molecular Properties

Compound Name1-ethynyl-6,13-bis(4-pentylphenyl)pentacene
PubChem CID140513754
Molecular FormulaC46H42
Molecular Weight594.84 g/mol
Exact Mass594.33
IUPAC Name1-ethynyl-6,13-bis(4-pentylphenyl)pentacene
SMILESC#Cc1cccc2cc3c(-c4ccc(CCCCC)cc4)c4cc5ccccc5cc4c(-c4ccc(CCCCC)cc4)c3cc12
InChIInChI=1S/C46H42/c1-4-7-9-14-32-20-24-35(25-21-32)45-41-28-37-16-11-12-17-38(37)29-42(41)46(36-26-22-33(23-27-36)15-10-8-5-2)44-31-40-34(6-3)18-13-19-39(40)30-43(44)45/h3,11-13,16-31H,4-5,7-10,14-15H2,1-2H3
InChIKeyMAAFCPQPPUPMID-UHFFFAOYSA-N
XLogP13.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5,11-bis(4-pentylphenyl)tetracene
CID 132571362
9,10-bis(4-hexylphenyl)-2-phenylanthracene
CID 102232961
9-naphthalen-2-yl-2-octylanthracene
CID 174689718
2-(4-octylphenyl)benzo[f][1]benzothiole
CID 90049112
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
CID 140749582
1-ethenyl-2-(4-pentylphenyl)tetracene
CID 173173804
4-[10-[4-(4-dodecylphenyl)phenyl]anthracen-9-yl]phenol
CID 153328373
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410984
9,10-bis[9,10-bis(4-decylphenyl)anthracen-2-yl]-2-methyl-6-[4-(4-methylphenyl)phenyl]anthracene
CID 59101775
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-6,13-bis(4-pentylphenyl)pentacene?
The IUPAC name of 1-ethynyl-6,13-bis(4-pentylphenyl)pentacene (CID 140513754) is 1-ethynyl-6,13-bis(4-pentylphenyl)pentacene.
What is the SMILES notation for 1-ethynyl-6,13-bis(4-pentylphenyl)pentacene?
The canonical SMILES for 1-ethynyl-6,13-bis(4-pentylphenyl)pentacene is C#Cc1cccc2cc3c(-c4ccc(CCCCC)cc4)c4cc5ccccc5cc4c(-c4ccc(CCCCC)cc4)c3cc12.
What is the InChIKey of 1-ethynyl-6,13-bis(4-pentylphenyl)pentacene?
The InChIKey is MAAFCPQPPUPMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42/c1-4-7-9-14-32-20-24-35(25-21-32)45-41-28-37-16-11-12-17-38(37)29-42(41)46(36-26-22-33(23-27-36)15-10-8-5-2)44-31-40-34(6-3)18-13-19-39(40)30-43(44)45/h3,11-13,16-31H,4-5,7-10,14-15H2,1-2H3.
What are the key properties of 1-ethynyl-6,13-bis(4-pentylphenyl)pentacene?
1-ethynyl-6,13-bis(4-pentylphenyl)pentacene has a molecular weight of 594.84 g/mol, XLogP of 13.08, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-6,13-bis(4-pentylphenyl)pentacene is sourced from PubChem (CID 140513754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).