4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene

C65H46F6S2 — CID 101242394

IUPAC4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
SMILESCC1=C(c2ccc(-c3ccc(-c4ccccc4)cc3-c3ccccc3)cc2)SC2(C)C1=C1C(=C3C(C)=C(c4ccc(-c5ccc(-c6ccccc6)cc5-c5ccccc5)cc4)SC32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C65H46F6S2/c1-39-55-57-58(64(68,69)65(70,71)63(57,66)67)56-40(2)60(48-31-27-46(28-32-48)52-36-34-50(42-19-11-6-12-20-42)38-54(52)44-23-15-8-16-24-44)73-62(56,4)61(55,3)72-59(39)47-29-25-45(26-30-47)51-35-33-49(41-17-9-5-10-18-41)37-53(51)43-21-13-7-14-22-43/h5-38H,1-4H3
InChIKeyMXDNSNJSXQPGIQ-UHFFFAOYSA-N
MW1005.21 g/mol
LogP19.39
Rot. Bonds8

About 4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene

4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene (PubChem CID 101242394) has the molecular formula C65H46F6S2 and a molecular weight of 1005.21 g/mol. Its IUPAC name is 4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene.

Molecular Properties

Compound Name4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
PubChem CID101242394
Molecular FormulaC65H46F6S2
Molecular Weight1005.21 g/mol
Exact Mass1004.29
IUPAC Name4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
SMILESCC1=C(c2ccc(-c3ccc(-c4ccccc4)cc3-c3ccccc3)cc2)SC2(C)C1=C1C(=C3C(C)=C(c4ccc(-c5ccc(-c6ccccc6)cc5-c5ccccc5)cc4)SC32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C65H46F6S2/c1-39-55-57-58(64(68,69)65(70,71)63(57,66)67)56-40(2)60(48-31-27-46(28-32-48)52-36-34-50(42-19-11-6-12-20-42)38-54(52)44-23-15-8-16-24-44)73-62(56,4)61(55,3)72-59(39)47-29-25-45(26-30-47)51-35-33-49(41-17-9-5-10-18-41)37-53(51)43-21-13-7-14-22-43/h5-38H,1-4H3
InChIKeyMXDNSNJSXQPGIQ-UHFFFAOYSA-N
XLogP19.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.21
LogP ≤ 519.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene with MolForge

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Related Compounds

5-[4-(2,4-diphenylphenyl)phenyl]-3-[2-[5-[4-(2,4-diphenylphenyl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene
CID 134393777
11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
CID 135036112
1,2,4-triphenylbenzene
CID 518325
1,2,4-triphenylbenzene;1,3,5-triphenylbenzene
CID 162004033
2-(4-phenylphenyl)bicyclo[2.2.0]hexa-1,3,5-triene
CID 174878589
1-(2,4-diphenylphenyl)-3-methyl-5-phenylbenzene
CID 140710828
2-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]-7-(2,5-diphenylphenyl)-9,9-dimethylfluorene
CID 58881189
4-(3-methylphenyl)-1,2-diphenylbenzene
CID 59171658
1-phenyl-3-(3-phenylphenyl)-5-[2-phenyl-5-(3-phenylphenyl)phenyl]benzene
CID 143438062
2-(4-methoxyphenyl)-1,4-diphenylbenzene
CID 132547745
2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline
CID 101334609
4-(2-methylphenyl)-1,2-diphenylbenzene
CID 59171693

Frequently Asked Questions

What is the IUPAC name of 4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
The IUPAC name of 4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene (CID 101242394) is 4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene.
What is the SMILES notation for 4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
The canonical SMILES for 4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene is CC1=C(c2ccc(-c3ccc(-c4ccccc4)cc3-c3ccccc3)cc2)SC2(C)C1=C1C(=C3C(C)=C(c4ccc(-c5ccc(-c6ccccc6)cc5-c5ccccc5)cc4)SC32C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
The InChIKey is MXDNSNJSXQPGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46F6S2/c1-39-55-57-58(64(68,69)65(70,71)63(57,66)67)56-40(2)60(48-31-27-46(28-32-48)52-36-34-50(42-19-11-6-12-20-42)38-54(52)44-23-15-8-16-24-44)73-62(56,4)61(55,3)72-59(39)47-29-25-45(26-30-47)51-35-33-49(41-17-9-5-10-18-41)37-53(51)43-21-13-7-14-22-43/h5-38H,1-4H3.
What are the key properties of 4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene?
4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene has a molecular weight of 1005.21 g/mol, XLogP of 19.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-bis[4-(2,4-diphenylphenyl)phenyl]-8,8,9,9,10,10-hexafluoro-1,2,5,13-tetramethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene is sourced from PubChem (CID 101242394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).