9,18-dimethyl-6,15-bis(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

C32H26S2 — CID 58224210

IUPAC9,18-dimethyl-6,15-bis(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(-c2cc3c(s2)-c2cc4c(cc2C3C)-c2sc(-c3ccc(C)cc3)cc2C4C)cc1
InChIInChI=1S/C32H26S2/c1-17-5-9-21(10-6-17)29-15-25-19(3)23-14-28-24(13-27(23)31(25)33-29)20(4)26-16-30(34-32(26)28)22-11-7-18(2)8-12-22/h5-16,19-20H,1-4H3
InChIKeyKLRIRIQLZBCPLX-UHFFFAOYSA-N
MW474.69 g/mol
LogP10.02
Rot. Bonds2

About 9,18-dimethyl-6,15-bis(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

9,18-dimethyl-6,15-bis(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 58224210) has the molecular formula C32H26S2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 9,18-dimethyl-6,15-bis(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 Name9,18-dimethyl-6,15-bis(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 CID58224210
Molecular FormulaC32H26S2
Molecular Weight474.69 g/mol
Exact Mass474.15
IUPAC Name9,18-dimethyl-6,15-bis(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(-c2cc3c(s2)-c2cc4c(cc2C3C)-c2sc(-c3ccc(C)cc3)cc2C4C)cc1
InChIInChI=1S/C32H26S2/c1-17-5-9-21(10-6-17)29-15-25-19(3)23-14-28-24(13-27(23)31(25)33-29)20(4)26-16-30(34-32(26)28)22-11-7-18(2)8-12-22/h5-16,19-20H,1-4H3
InChIKeyKLRIRIQLZBCPLX-UHFFFAOYSA-N
XLogP10.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9,18-dimethyl-6,15-bis(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 9,18-dimethyl-6,15-bis(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 9,18-dimethyl-6,15-bis(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 58224210) is 9,18-dimethyl-6,15-bis(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 9,18-dimethyl-6,15-bis(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 9,18-dimethyl-6,15-bis(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(-c2cc3c(s2)-c2cc4c(cc2C3C)-c2sc(-c3ccc(C)cc3)cc2C4C)cc1.
What is the InChIKey of 9,18-dimethyl-6,15-bis(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 KLRIRIQLZBCPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26S2/c1-17-5-9-21(10-6-17)29-15-25-19(3)23-14-28-24(13-27(23)31(25)33-29)20(4)26-16-30(34-32(26)28)22-11-7-18(2)8-12-22/h5-16,19-20H,1-4H3.
What are the key properties of 9,18-dimethyl-6,15-bis(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?
9,18-dimethyl-6,15-bis(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 474.69 g/mol, XLogP of 10.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-dimethyl-6,15-bis(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 58224210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).