6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene

C46H34 — CID 164763728

IUPAC6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
SMILESC1=CCCC(C2=CC=C(c3c4cc5ccccc5cc4c(-c4ccc(-c5ccccc5)cc4)c4cc5ccccc5cc34)CC2)=C1
InChIInChI=1S/C46H34/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/h1-5,7-13,15-21,23-25,27-30H,6,14,22,26H2
InChIKeyOWOSETAOEJRCCU-UHFFFAOYSA-N
MW586.78 g/mol
LogP13.01
Rot. Bonds4

About 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene

6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene (PubChem CID 164763728) has the molecular formula C46H34 and a molecular weight of 586.78 g/mol. Its IUPAC name is 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene.

Molecular Properties

Compound Name6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
PubChem CID164763728
Molecular FormulaC46H34
Molecular Weight586.78 g/mol
Exact Mass586.27
IUPAC Name6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
SMILESC1=CCCC(C2=CC=C(c3c4cc5ccccc5cc4c(-c4ccc(-c5ccccc5)cc4)c4cc5ccccc5cc34)CC2)=C1
InChIInChI=1S/C46H34/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/h1-5,7-13,15-21,23-25,27-30H,6,14,22,26H2
InChIKeyOWOSETAOEJRCCU-UHFFFAOYSA-N
XLogP13.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 513.01
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

9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766421
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
CID 91176682
6,13-bis(4-phenylphenyl)pentacene;ruthenium
CID 161148956
2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 89152588
5,12-bis[4-(4-phenylphenyl)phenyl]tetracene
CID 140754623
9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 89061041
2-cyclohexa-1,3-dien-1-yl-4-(3,5-dinaphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 129171468
N-[4-[4-[4-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 145063466
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166859893
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 166690234

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene?
The IUPAC name of 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene (CID 164763728) is 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene.
What is the SMILES notation for 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene?
The canonical SMILES for 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene is C1=CCCC(C2=CC=C(c3c4cc5ccccc5cc4c(-c4ccc(-c5ccccc5)cc4)c4cc5ccccc5cc34)CC2)=C1.
What is the InChIKey of 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene?
The InChIKey is OWOSETAOEJRCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34/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/h1-5,7-13,15-21,23-25,27-30H,6,14,22,26H2.
What are the key properties of 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene?
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene has a molecular weight of 586.78 g/mol, XLogP of 13.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene is sourced from PubChem (CID 164763728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).