14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde

C27H18O2S3 — CID 135210388

IUPAC14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(C=O)sc3-c3sc4cc(C=O)sc4c32)cc1
InChIInChI=1S/C27H18O2S3/c1-15-3-7-17(8-4-15)27(18-9-5-16(2)6-10-18)21-11-19(13-28)30-24(21)26-23(27)25-22(32-26)12-20(14-29)31-25/h3-14H,1-2H3
InChIKeyMJBYAKQXOBVOPH-UHFFFAOYSA-N
MW470.64 g/mol
LogP7.63
Rot. Bonds4

About 14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde

14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde (PubChem CID 135210388) has the molecular formula C27H18O2S3 and a molecular weight of 470.64 g/mol. Its IUPAC name is 14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde.

Molecular Properties

Compound Name14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde
PubChem CID135210388
Molecular FormulaC27H18O2S3
Molecular Weight470.64 g/mol
Exact Mass470.05
IUPAC Name14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc(C=O)sc3-c3sc4cc(C=O)sc4c32)cc1
InChIInChI=1S/C27H18O2S3/c1-15-3-7-17(8-4-15)27(18-9-5-16(2)6-10-18)21-11-19(13-28)30-24(21)26-23(27)25-22(32-26)12-20(14-29)31-25/h3-14H,1-2H3
InChIKeyMJBYAKQXOBVOPH-UHFFFAOYSA-N
XLogP7.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde?
The IUPAC name of 14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde (CID 135210388) is 14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde.
What is the SMILES notation for 14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde?
The canonical SMILES for 14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde is Cc1ccc(C2(c3ccc(C)cc3)c3cc(C=O)sc3-c3sc4cc(C=O)sc4c32)cc1.
What is the InChIKey of 14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde?
The InChIKey is MJBYAKQXOBVOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O2S3/c1-15-3-7-17(8-4-15)27(18-9-5-16(2)6-10-18)21-11-19(13-28)30-24(21)26-23(27)25-22(32-26)12-20(14-29)31-25/h3-14H,1-2H3.
What are the key properties of 14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde?
14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde has a molecular weight of 470.64 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-bis(4-methylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4,11-dicarbaldehyde is sourced from PubChem (CID 135210388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).