6,13-bis(4-phenylphenyl)pentacene;ruthenium

C46H30Ru2 — CID 161148956

IUPAC6,13-bis(4-phenylphenyl)pentacene;ruthenium
SMILES[Ru].[Ru].c1ccc(-c2ccc(-c3c4cc5ccccc5cc4c(-c4ccc(-c5ccccc5)cc4)c4cc5ccccc5cc34)cc2)cc1
InChIInChI=1S/C46H30.2Ru/c1-3-11-31(12-4-1)33-19-23-35(24-20-33)45-41-27-37-15-7-9-17-39(37)29-43(41)46(44-30-40-18-10-8-16-38(40)28-42(44)45)36-25-21-34(22-26-36)32-13-5-2-6-14-32;;/h1-30H;;
InChIKeyUOKNLFGKZWGNJY-UHFFFAOYSA-N
MW784.89 g/mol
LogP12.96
Rot. Bonds4

About 6,13-bis(4-phenylphenyl)pentacene;ruthenium

6,13-bis(4-phenylphenyl)pentacene;ruthenium (PubChem CID 161148956) has the molecular formula C46H30Ru2 and a molecular weight of 784.89 g/mol. Its IUPAC name is 6,13-bis(4-phenylphenyl)pentacene;ruthenium.

Molecular Properties

Compound Name6,13-bis(4-phenylphenyl)pentacene;ruthenium
PubChem CID161148956
Molecular FormulaC46H30Ru2
Molecular Weight784.89 g/mol
Exact Mass786.04
IUPAC Name6,13-bis(4-phenylphenyl)pentacene;ruthenium
SMILES[Ru].[Ru].c1ccc(-c2ccc(-c3c4cc5ccccc5cc4c(-c4ccc(-c5ccccc5)cc4)c4cc5ccccc5cc34)cc2)cc1
InChIInChI=1S/C46H30.2Ru/c1-3-11-31(12-4-1)33-19-23-35(24-20-33)45-41-27-37-15-7-9-17-39(37)29-43(41)46(44-30-40-18-10-8-16-38(40)28-42(44)45)36-25-21-34(22-26-36)32-13-5-2-6-14-32;;/h1-30H;;
InChIKeyUOKNLFGKZWGNJY-UHFFFAOYSA-N
XLogP12.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.89
LogP ≤ 512.96
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

5,12-bis[4-(4-phenylphenyl)phenyl]tetracene
CID 140754623
5,12-diphenyltetracene;5,6,11,12-tetraphenyltetracene
CID 160818251
19,30-diphenylheptacyclo[16.12.0.03,16.04,13.06,11.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 22900026
2-naphthalen-2-yl-6,9,10-triphenylanthracene
CID 59342692
5-(4-phenylphenyl)-12-(2,4,6-triphenylphenyl)tetracene
CID 58971187
2,6-dinaphthalen-2-yl-9,10-diphenylanthracene;9,10-dinaphthalen-2-yl-2,6-diphenylanthracene;2,6,9,10-tetraphenylanthracene
CID 158610723
9-naphthalen-2-yl-10-phenyl-2,6-bis(4-phenylphenyl)anthracene
CID 123814094
9-phenyl-10-[4-[4-[6-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-2-yl]phenyl]phenyl]anthracene
CID 59024571
9-phenyl-10-[4-[6-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-2-yl]phenyl]anthracene
CID 59024577
5-phenoxy-12-phenyltetracene
CID 59758379
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(4-phenylphenyl)pentacene;ruthenium?
The IUPAC name of 6,13-bis(4-phenylphenyl)pentacene;ruthenium (CID 161148956) is 6,13-bis(4-phenylphenyl)pentacene;ruthenium.
What is the SMILES notation for 6,13-bis(4-phenylphenyl)pentacene;ruthenium?
The canonical SMILES for 6,13-bis(4-phenylphenyl)pentacene;ruthenium is [Ru].[Ru].c1ccc(-c2ccc(-c3c4cc5ccccc5cc4c(-c4ccc(-c5ccccc5)cc4)c4cc5ccccc5cc34)cc2)cc1.
What is the InChIKey of 6,13-bis(4-phenylphenyl)pentacene;ruthenium?
The InChIKey is UOKNLFGKZWGNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30.2Ru/c1-3-11-31(12-4-1)33-19-23-35(24-20-33)45-41-27-37-15-7-9-17-39(37)29-43(41)46(44-30-40-18-10-8-16-38(40)28-42(44)45)36-25-21-34(22-26-36)32-13-5-2-6-14-32;;/h1-30H;;.
What are the key properties of 6,13-bis(4-phenylphenyl)pentacene;ruthenium?
6,13-bis(4-phenylphenyl)pentacene;ruthenium has a molecular weight of 784.89 g/mol, XLogP of 12.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(4-phenylphenyl)pentacene;ruthenium is sourced from PubChem (CID 161148956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).