1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene

C46H46 — CID 173235726

IUPAC1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene
SMILESC=CCc1c(CC=C)c(CC=C)c2cc3cc4cc5c(CC=C)c(CC=C)c(CC=C)c(CC=C)c5cc4cc3cc2c1CC=C
InChIInChI=1S/C46H46/c1-9-17-35-36(18-10-2)40(22-14-6)44-28-32-26-34-30-46-42(24-16-8)38(20-12-4)37(19-11-3)41(23-15-7)45(46)29-33(34)25-31(32)27-43(44)39(35)21-13-5/h9-16,25-30H,1-8,17-24H2
InChIKeyPWZYMASIYJHPKN-UHFFFAOYSA-N
MW598.87 g/mol
LogP12.13
Rot. Bonds16

About 1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene

1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene (PubChem CID 173235726) has the molecular formula C46H46 and a molecular weight of 598.87 g/mol. Its IUPAC name is 1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene.

Molecular Properties

Compound Name1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene
PubChem CID173235726
Molecular FormulaC46H46
Molecular Weight598.87 g/mol
Exact Mass598.36
IUPAC Name1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene
SMILESC=CCc1c(CC=C)c(CC=C)c2cc3cc4cc5c(CC=C)c(CC=C)c(CC=C)c(CC=C)c5cc4cc3cc2c1CC=C
InChIInChI=1S/C46H46/c1-9-17-35-36(18-10-2)40(22-14-6)44-28-32-26-34-30-46-42(24-16-8)38(20-12-4)37(19-11-3)41(23-15-7)45(46)29-33(34)25-31(32)27-43(44)39(35)21-13-5/h9-16,25-30H,1-8,17-24H2
InChIKeyPWZYMASIYJHPKN-UHFFFAOYSA-N
XLogP12.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene?
The IUPAC name of 1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene (CID 173235726) is 1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene.
What is the SMILES notation for 1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene?
The canonical SMILES for 1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene is C=CCc1c(CC=C)c(CC=C)c2cc3cc4cc5c(CC=C)c(CC=C)c(CC=C)c(CC=C)c5cc4cc3cc2c1CC=C.
What is the InChIKey of 1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene?
The InChIKey is PWZYMASIYJHPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46/c1-9-17-35-36(18-10-2)40(22-14-6)44-28-32-26-34-30-46-42(24-16-8)38(20-12-4)37(19-11-3)41(23-15-7)45(46)29-33(34)25-31(32)27-43(44)39(35)21-13-5/h9-16,25-30H,1-8,17-24H2.
What are the key properties of 1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene?
1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene has a molecular weight of 598.87 g/mol, XLogP of 12.13, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,8,9,10,11-octakis(prop-2-enyl)pentacene is sourced from PubChem (CID 173235726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).