6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene

C70H42F12 — CID 89278204

IUPAC6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene
SMILESFC(F)(F)c1cccc(-c2ccc(-c3c4ccc(-c5cccc(C(F)(F)F)c5)cc4c(C4C=CC=CC4)c4c(-c5ccc(-c6cccc(C(F)(F)F)c6)cc5)c5ccc(-c6cccc(C(F)(F)F)c6)cc5c(-c5ccccc5)c34)cc2)c1
InChIInChI=1S/C70H42F12/c71-67(72,73)53-19-7-15-47(35-53)41-23-27-45(28-24-41)61-58-34-32-52(50-18-10-22-56(38-50)70(80,81)82)40-60(58)64(44-13-5-2-6-14-44)66-62(46-29-25-42(26-30-46)48-16-8-20-54(36-48)68(74,75)76)57-33-31-51(49-17-9-21-55(37-49)69(77,78)79)39-59(57)63(65(61)66)43-11-3-1-4-12-43/h1-13,15-40,44H,14H2
InChIKeyIIKLSSNAYGCRLL-UHFFFAOYSA-N
MW1111.08 g/mol
LogP22.49
Rot. Bonds8

About 6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene

6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene (PubChem CID 89278204) has the molecular formula C70H42F12 and a molecular weight of 1111.08 g/mol. Its IUPAC name is 6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene.

Molecular Properties

Compound Name6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene
PubChem CID89278204
Molecular FormulaC70H42F12
Molecular Weight1111.08 g/mol
Exact Mass1110.31
IUPAC Name6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene
SMILESFC(F)(F)c1cccc(-c2ccc(-c3c4ccc(-c5cccc(C(F)(F)F)c5)cc4c(C4C=CC=CC4)c4c(-c5ccc(-c6cccc(C(F)(F)F)c6)cc5)c5ccc(-c6cccc(C(F)(F)F)c6)cc5c(-c5ccccc5)c34)cc2)c1
InChIInChI=1S/C70H42F12/c71-67(72,73)53-19-7-15-47(35-53)41-23-27-45(28-24-41)61-58-34-32-52(50-18-10-22-56(38-50)70(80,81)82)40-60(58)64(44-13-5-2-6-14-44)66-62(46-29-25-42(26-30-46)48-16-8-20-54(36-48)68(74,75)76)57-33-31-51(49-17-9-21-55(37-49)69(77,78)79)39-59(57)63(65(61)66)43-11-3-1-4-12-43/h1-13,15-40,44H,14H2
InChIKeyIIKLSSNAYGCRLL-UHFFFAOYSA-N
XLogP22.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.08
LogP ≤ 522.49
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

6,12-diphenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene;fluoromethane;molecular fluorine;2,6,8,12-tetraphenyl-5,11-bis(4-phenylphenyl)tetracene
CID 160705810
2,8-diphenyl-5,11-bis(4-phenylphenyl)-6,12-bis[4-(trifluoromethyl)phenyl]tetracene
CID 23542883
2,8-diphenyl-5,11-bis(4-phenylphenyl)-6,12-bis[4-(trifluoromethyl)phenyl]tetracene;2,8-diphenyl-5,6,11,12-tetrakis(4-phenylphenyl)tetracene
CID 161431983
2,9-diphenyl-10-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]anthracene
CID 89025408
N-(4-carbazol-9-ylphenyl)-N-[4-(9-cyclohexa-2,4-dien-1-yl-10-phenylanthracen-2-yl)phenyl]-4-phenylaniline
CID 88572392
5,12-bis(3-fluorophenyl)-6,11-bis(4-phenylphenyl)tetracene;5,12-bis(4-phenylphenyl)-6-[4-phenyl-3-(trifluoromethyl)phenyl]-11-[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene;5,12-diphenyl-6,11-bis[4-phenyl-3-(trifluoromethyl)phenyl]tetracene
CID 158999155
2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole
CID 89144491
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188
2,6,9,10-tetraphenylanthracene
CID 58645118
3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol
CID 143048691
(1E,3Z,5Z)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]cycloocta-1,3,5-triene
CID 170402726
6-cyclohexa-2,4-dien-1-yl-12,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
CID 71059027

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene?
The IUPAC name of 6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene (CID 89278204) is 6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene.
What is the SMILES notation for 6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene?
The canonical SMILES for 6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene is FC(F)(F)c1cccc(-c2ccc(-c3c4ccc(-c5cccc(C(F)(F)F)c5)cc4c(C4C=CC=CC4)c4c(-c5ccc(-c6cccc(C(F)(F)F)c6)cc5)c5ccc(-c6cccc(C(F)(F)F)c6)cc5c(-c5ccccc5)c34)cc2)c1.
What is the InChIKey of 6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene?
The InChIKey is IIKLSSNAYGCRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42F12/c71-67(72,73)53-19-7-15-47(35-53)41-23-27-45(28-24-41)61-58-34-32-52(50-18-10-22-56(38-50)70(80,81)82)40-60(58)64(44-13-5-2-6-14-44)66-62(46-29-25-42(26-30-46)48-16-8-20-54(36-48)68(74,75)76)57-33-31-51(49-17-9-21-55(37-49)69(77,78)79)39-59(57)63(65(61)66)43-11-3-1-4-12-43/h1-13,15-40,44H,14H2.
What are the key properties of 6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene?
6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene has a molecular weight of 1111.08 g/mol, XLogP of 22.49, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene is sourced from PubChem (CID 89278204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).