6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene

C106H78 — CID 23594419

IUPAC6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene
SMILESCCCc1c2cc3ccccc3cc2c(-c2cc(-c3c4cc5ccccc5cc4c(CCC)c4cc5ccccc5cc34)c(-c3c4cc5ccccc5cc4c(CCC)c4cc5ccccc5cc34)cc2-c2c3cc4ccccc4cc3c(CCC)c3cc4ccccc4cc23)c2cc3ccccc3cc12
InChIInChI=1S/C106H78/c1-5-25-79-83-45-63-29-9-17-37-71(63)53-91(83)103(92-54-72-38-18-10-30-64(72)46-84(79)92)99-61-101(105-95-57-75-41-21-13-33-67(75)49-87(95)81(27-7-3)88-50-68-34-14-22-42-76(68)58-96(88)105)102(106-97-59-77-43-23-15-35-69(77)51-89(97)82(28-8-4)90-52-70-36-16-24-44-78(70)60-98(90)106)62-100(99)104-93-55-73-39-19-11-31-65(73)47-85(93)80(26-6-2)86-48-66-32-12-20-40-74(66)56-94(86)104/h9-24,29-62H,5-8,25-28H2,1-4H3
InChIKeyHNPYFSZNHQLBEY-UHFFFAOYSA-N
MW1351.79 g/mol
LogP30.62
Rot. Bonds12

About 6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene

6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene (PubChem CID 23594419) has the molecular formula C106H78 and a molecular weight of 1351.79 g/mol. Its IUPAC name is 6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene.

Molecular Properties

Compound Name6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene
PubChem CID23594419
Molecular FormulaC106H78
Molecular Weight1351.79 g/mol
Exact Mass1350.61
IUPAC Name6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene
SMILESCCCc1c2cc3ccccc3cc2c(-c2cc(-c3c4cc5ccccc5cc4c(CCC)c4cc5ccccc5cc34)c(-c3c4cc5ccccc5cc4c(CCC)c4cc5ccccc5cc34)cc2-c2c3cc4ccccc4cc3c(CCC)c3cc4ccccc4cc23)c2cc3ccccc3cc12
InChIInChI=1S/C106H78/c1-5-25-79-83-45-63-29-9-17-37-71(63)53-91(83)103(92-54-72-38-18-10-30-64(72)46-84(79)92)99-61-101(105-95-57-75-41-21-13-33-67(75)49-87(95)81(27-7-3)88-50-68-34-14-22-42-76(68)58-96(88)105)102(106-97-59-77-43-23-15-35-69(77)51-89(97)82(28-8-4)90-52-70-36-16-24-44-78(70)60-98(90)106)62-100(99)104-93-55-73-39-19-11-31-65(73)47-85(93)80(26-6-2)86-48-66-32-12-20-40-74(66)56-94(86)104/h9-24,29-62H,5-8,25-28H2,1-4H3
InChIKeyHNPYFSZNHQLBEY-UHFFFAOYSA-N
XLogP30.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001351.79
LogP ≤ 530.62
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

1,2,3,4-tetrapropylanthracene
CID 15504630
9-[2,5-bis(4-methylphenyl)-3,4,6-tri(phenanthren-9-yl)phenyl]phenanthrene;6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene;9-[2,4,5-tri(anthracen-9-yl)phenyl]anthracene;1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;5-[2,4,5-tri(tetracen-5-yl)phenyl]tetracene
CID 160916416
1,2,3,4-tetrabutylpentacene
CID 22061721
2-methyl-3-propylbenzo[f][1]benzothiole
CID 144639190
acridine;9-propylacridine
CID 146450775
2-(2-phenylphenyl)-1-propylnaphthalene
CID 173154100
2-bromo-7-methyl-4-phenyl-1-propylnaphthalene
CID 141375102
5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470867
ethane;9-methyl-10-propylanthracene
CID 144649779
dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate
CID 11974568
1-[(2,3-dipropylnaphthalen-1-yl)disulfanyl]-2,3-dipropylnaphthalene
CID 57287616
15,26-dinaphthalen-1-ylhexacyclo[12.12.0.03,12.04,9.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 22900021

Frequently Asked Questions

What is the IUPAC name of 6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene?
The IUPAC name of 6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene (CID 23594419) is 6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene.
What is the SMILES notation for 6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene?
The canonical SMILES for 6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene is CCCc1c2cc3ccccc3cc2c(-c2cc(-c3c4cc5ccccc5cc4c(CCC)c4cc5ccccc5cc34)c(-c3c4cc5ccccc5cc4c(CCC)c4cc5ccccc5cc34)cc2-c2c3cc4ccccc4cc3c(CCC)c3cc4ccccc4cc23)c2cc3ccccc3cc12.
What is the InChIKey of 6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene?
The InChIKey is HNPYFSZNHQLBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H78/c1-5-25-79-83-45-63-29-9-17-37-71(63)53-91(83)103(92-54-72-38-18-10-30-64(72)46-84(79)92)99-61-101(105-95-57-75-41-21-13-33-67(75)49-87(95)81(27-7-3)88-50-68-34-14-22-42-76(68)58-96(88)105)102(106-97-59-77-43-23-15-35-69(77)51-89(97)82(28-8-4)90-52-70-36-16-24-44-78(70)60-98(90)106)62-100(99)104-93-55-73-39-19-11-31-65(73)47-85(93)80(26-6-2)86-48-66-32-12-20-40-74(66)56-94(86)104/h9-24,29-62H,5-8,25-28H2,1-4H3.
What are the key properties of 6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene?
6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene has a molecular weight of 1351.79 g/mol, XLogP of 30.62, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-13-[2,4,5-tris(13-propylpentacen-6-yl)phenyl]pentacene is sourced from PubChem (CID 23594419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).