2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C18H10N2S2 — CID 10870863

IUPAC2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc2c3c(cnc2c1)Sc1c(cnc2ccccc12)S3
InChIInChI=1S/C18H10N2S2/c1-3-7-13-11(5-1)17-15(9-19-13)22-18-12-6-2-4-8-14(12)20-10-16(18)21-17/h1-10H
InChIKeyKZQKWVYWXKNYAO-UHFFFAOYSA-N
MW318.43 g/mol
LogP5.40
Rot. Bonds

About 2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 10870863) has the molecular formula C18H10N2S2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID10870863
Molecular FormulaC18H10N2S2
Molecular Weight318.43 g/mol
Exact Mass318.03
IUPAC Name2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc2c3c(cnc2c1)Sc1c(cnc2ccccc12)S3
InChIInChI=1S/C18H10N2S2/c1-3-7-13-11(5-1)17-15(9-19-13)22-18-12-6-2-4-8-14(12)20-10-16(18)21-17/h1-10H
InChIKeyKZQKWVYWXKNYAO-UHFFFAOYSA-N
XLogP5.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 10870863) is 2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is c1ccc2c3c(cnc2c1)Sc1c(cnc2ccccc12)S3.
What is the InChIKey of 2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is KZQKWVYWXKNYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2S2/c1-3-7-13-11(5-1)17-15(9-19-13)22-18-12-6-2-4-8-14(12)20-10-16(18)21-17/h1-10H.
What are the key properties of 2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 318.43 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-dithia-10,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 10870863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).