2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

C44H32F2S2 — CID 129060888

IUPAC2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESCc1ccc(C2(c3ccc(C)cc3)c3ccsc3-c3c(F)c4c(c(F)c32)-c2sccc2C4(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C44H32F2S2/c1-25-5-13-29(14-6-25)43(30-15-7-26(2)8-16-30)33-21-23-47-41(33)35-37(43)39(45)36-38(40(35)46)44(34-22-24-48-42(34)36,31-17-9-27(3)10-18-31)32-19-11-28(4)12-20-32/h5-24H,1-4H3
InChIKeyXVLCZEPNMJSHQK-UHFFFAOYSA-N
MW662.87 g/mol
LogP12.05
Rot. Bonds4

About 2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (PubChem CID 129060888) has the molecular formula C44H32F2S2 and a molecular weight of 662.87 g/mol. Its IUPAC name is 2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.

Molecular Properties

Compound Name2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
PubChem CID129060888
Molecular FormulaC44H32F2S2
Molecular Weight662.87 g/mol
Exact Mass662.19
IUPAC Name2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESCc1ccc(C2(c3ccc(C)cc3)c3ccsc3-c3c(F)c4c(c(F)c32)-c2sccc2C4(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C44H32F2S2/c1-25-5-13-29(14-6-25)43(30-15-7-26(2)8-16-30)33-21-23-47-41(33)35-37(43)39(45)36-38(40(35)46)44(34-22-24-48-42(34)36,31-17-9-27(3)10-18-31)32-19-11-28(4)12-20-32/h5-24H,1-4H3
InChIKeyXVLCZEPNMJSHQK-UHFFFAOYSA-N
XLogP12.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The IUPAC name of 2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (CID 129060888) is 2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.
What is the SMILES notation for 2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The canonical SMILES for 2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is Cc1ccc(C2(c3ccc(C)cc3)c3ccsc3-c3c(F)c4c(c(F)c32)-c2sccc2C4(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The InChIKey is XVLCZEPNMJSHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32F2S2/c1-25-5-13-29(14-6-25)43(30-15-7-26(2)8-16-30)33-21-23-47-41(33)35-37(43)39(45)36-38(40(35)46)44(34-22-24-48-42(34)36,31-17-9-27(3)10-18-31)32-19-11-28(4)12-20-32/h5-24H,1-4H3.
What are the key properties of 2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene has a molecular weight of 662.87 g/mol, XLogP of 12.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is sourced from PubChem (CID 129060888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).