5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene

C20H10Br2S — CID 139035738

IUPAC5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene
SMILESBrc1ccc2ccc3sc4ccc5ccc(Br)cc5c4c3c2c1
InChIInChI=1S/C20H10Br2S/c21-13-5-1-11-3-7-17-19(15(11)9-13)20-16-10-14(22)6-2-12(16)4-8-18(20)23-17/h1-10H
InChIKeyQSAVYXIWLDJZRW-UHFFFAOYSA-N
MW442.18 g/mol
LogP7.89
Rot. Bonds

About 5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene

5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene (PubChem CID 139035738) has the molecular formula C20H10Br2S and a molecular weight of 442.18 g/mol. Its IUPAC name is 5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene.

Molecular Properties

Compound Name5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene
PubChem CID139035738
Molecular FormulaC20H10Br2S
Molecular Weight442.18 g/mol
Exact Mass439.89
IUPAC Name5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene
SMILESBrc1ccc2ccc3sc4ccc5ccc(Br)cc5c4c3c2c1
InChIInChI=1S/C20H10Br2S/c21-13-5-1-11-3-7-17-19(15(11)9-13)20-16-10-14(22)6-2-12(16)4-8-18(20)23-17/h1-10H
InChIKeyQSAVYXIWLDJZRW-UHFFFAOYSA-N
XLogP7.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.18
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene?
The IUPAC name of 5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene (CID 139035738) is 5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene.
What is the SMILES notation for 5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene?
The canonical SMILES for 5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene is Brc1ccc2ccc3sc4ccc5ccc(Br)cc5c4c3c2c1.
What is the InChIKey of 5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene?
The InChIKey is QSAVYXIWLDJZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Br2S/c21-13-5-1-11-3-7-17-19(15(11)9-13)20-16-10-14(22)6-2-12(16)4-8-18(20)23-17/h1-10H.
What are the key properties of 5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene?
5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene has a molecular weight of 442.18 g/mol, XLogP of 7.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,19-dibromo-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene is sourced from PubChem (CID 139035738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).