8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene

C30H20S8 — CID 58084140

IUPAC8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene
SMILESC1=CC2CCC1C1=C2Sc2cc3c(cc2S1)SC(=C1Sc2cc4c(cc2S1)SC1=C(S4)C2C=CC1CC2)S3
InChIInChI=1S/C30H20S8/c1-2-14-4-3-13(1)25-26(14)32-18-10-22-21(9-17(18)31-25)35-29(36-22)30-37-23-11-19-20(12-24(23)38-30)34-28-16-6-5-15(7-8-16)27(28)33-19/h1-2,5-6,9-16H,3-4,7-8H2
InChIKeyKEVHBJQZGDVUGI-UHFFFAOYSA-N
MW637.03 g/mol
LogP11.92
Rot. Bonds

About 8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene

8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene (PubChem CID 58084140) has the molecular formula C30H20S8 and a molecular weight of 637.03 g/mol. Its IUPAC name is 8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene.

Molecular Properties

Compound Name8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene
PubChem CID58084140
Molecular FormulaC30H20S8
Molecular Weight637.03 g/mol
Exact Mass635.93
IUPAC Name8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene
SMILESC1=CC2CCC1C1=C2Sc2cc3c(cc2S1)SC(=C1Sc2cc4c(cc2S1)SC1=C(S4)C2C=CC1CC2)S3
InChIInChI=1S/C30H20S8/c1-2-14-4-3-13(1)25-26(14)32-18-10-22-21(9-17(18)31-25)35-29(36-22)30-37-23-11-19-20(12-24(23)38-30)34-28-16-6-5-15(7-8-16)27(28)33-19/h1-2,5-6,9-16H,3-4,7-8H2
InChIKeyKEVHBJQZGDVUGI-UHFFFAOYSA-N
XLogP11.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.03
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene?
The IUPAC name of 8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene (CID 58084140) is 8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene.
What is the SMILES notation for 8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene?
The canonical SMILES for 8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene is C1=CC2CCC1C1=C2Sc2cc3c(cc2S1)SC(=C1Sc2cc4c(cc2S1)SC1=C(S4)C2C=CC1CC2)S3.
What is the InChIKey of 8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene?
The InChIKey is KEVHBJQZGDVUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20S8/c1-2-14-4-3-13(1)25-26(14)32-18-10-22-21(9-17(18)31-25)35-29(36-22)30-37-23-11-19-20(12-24(23)38-30)34-28-16-6-5-15(7-8-16)27(28)33-19/h1-2,5-6,9-16H,3-4,7-8H2.
What are the key properties of 8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene?
8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene has a molecular weight of 637.03 g/mol, XLogP of 11.92, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene is sourced from PubChem (CID 58084140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).