3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione

C31H32N4O3S3 — CID 101263599

IUPAC3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione
SMILESS=C1N2CC(Cc3ccc4ccc5cccc6ccc3c4c56)CN3C(=S)N4CCOCCOCCOCCN1S4=C23
InChIInChI=1S/C31H32N4O3S3/c39-29-32-19-21(18-25-7-6-24-5-4-22-2-1-3-23-8-9-26(25)28(24)27(22)23)20-33-30(40)35-11-13-37-15-17-38-16-14-36-12-10-34(29)41(35)31(32)33/h1-9,21H,10-20H2
InChIKeyKGNZEOJSLJRWIZ-UHFFFAOYSA-N
MW604.82 g/mol
LogP4.81
Rot. Bonds2

About 3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione

3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione (PubChem CID 101263599) has the molecular formula C31H32N4O3S3 and a molecular weight of 604.82 g/mol. Its IUPAC name is 3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione.

Molecular Properties

Compound Name3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione
PubChem CID101263599
Molecular FormulaC31H32N4O3S3
Molecular Weight604.82 g/mol
Exact Mass604.16
IUPAC Name3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione
SMILESS=C1N2CC(Cc3ccc4ccc5cccc6ccc3c4c56)CN3C(=S)N4CCOCCOCCOCCN1S4=C23
InChIInChI=1S/C31H32N4O3S3/c39-29-32-19-21(18-25-7-6-24-5-4-22-2-1-3-23-8-9-26(25)28(24)27(22)23)20-33-30(40)35-11-13-37-15-17-38-16-14-36-12-10-34(29)41(35)31(32)33/h1-9,21H,10-20H2
InChIKeyKGNZEOJSLJRWIZ-UHFFFAOYSA-N
XLogP4.81
TPSA40.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.82
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione?
The IUPAC name of 3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione (CID 101263599) is 3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione.
What is the SMILES notation for 3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione?
The canonical SMILES for 3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione is S=C1N2CC(Cc3ccc4ccc5cccc6ccc3c4c56)CN3C(=S)N4CCOCCOCCOCCN1S4=C23.
What is the InChIKey of 3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione?
The InChIKey is KGNZEOJSLJRWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S3/c39-29-32-19-21(18-25-7-6-24-5-4-22-2-1-3-23-8-9-26(25)28(24)27(22)23)20-33-30(40)35-11-13-37-15-17-38-16-14-36-12-10-34(29)41(35)31(32)33/h1-9,21H,10-20H2.
What are the key properties of 3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione?
3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione has a molecular weight of 604.82 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyren-1-ylmethyl)-10,13,16-trioxa-20λ4-thia-1,5,7,19-tetrazatetracyclo[17.2.1.05,21.07,20]docos-20-ene-6,22-dithione is sourced from PubChem (CID 101263599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).