3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene

C18H18N2S3 — CID 15781971

IUPAC3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene
SMILESc1cc2ccc3ccc4nc3c2nc1CSCCSCCSC4
InChIInChI=1S/C18H18N2S3/c1-2-14-4-6-16-12-23-10-8-21-7-9-22-11-15-5-3-13(1)17(19-15)18(14)20-16/h1-6H,7-12H2
InChIKeyCGMVDKKCCBQKLG-UHFFFAOYSA-N
MW358.56 g/mol
LogP5.00
Rot. Bonds

About 3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene

3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene (PubChem CID 15781971) has the molecular formula C18H18N2S3 and a molecular weight of 358.56 g/mol. Its IUPAC name is 3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene.

Molecular Properties

Compound Name3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene
PubChem CID15781971
Molecular FormulaC18H18N2S3
Molecular Weight358.56 g/mol
Exact Mass358.06
IUPAC Name3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene
SMILESc1cc2ccc3ccc4nc3c2nc1CSCCSCCSC4
InChIInChI=1S/C18H18N2S3/c1-2-14-4-6-16-12-23-10-8-21-7-9-22-11-15-5-3-13(1)17(19-15)18(14)20-16/h1-6H,7-12H2
InChIKeyCGMVDKKCCBQKLG-UHFFFAOYSA-N
XLogP5.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,10-Phenanthroline
CID 1318
2,9-Dimethyl-1,10-phenanthroline
CID 65237
Bathocuproine
CID 65149
2-Methyl-1,10-phenanthroline
CID 4913356
1,10-Phenanthroline hydrochloride
CID 73350
3-Methyl-1,10-phenanthroline
CID 15783796
4-Acridinamine
CID 11353
2,9-Bis(bromomethyl)-1,10-phenanthroline
CID 353741
1,10-Phenanthroline, 2,9-dimethyl-, hydrochloride (1:1)
CID 81718
9-{[7-(1,2,3,4-Tetrahydroacridin-9-ylsulfanyl)heptyl]sulfanyl}-1,2,3,4-tetrahydroacridine
CID 13545706
2,9-Bis(chloromethyl)-1,10-phenanthroline
CID 353740
6,7-Dihydro-5,8-dimethyl-dibenzo(b,j)(1,10)phenanthroline
CID 165304

Frequently Asked Questions

What is the IUPAC name of 3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene?
The IUPAC name of 3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene (CID 15781971) is 3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene.
What is the SMILES notation for 3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene?
The canonical SMILES for 3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene is c1cc2ccc3ccc4nc3c2nc1CSCCSCCSC4.
What is the InChIKey of 3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene?
The InChIKey is CGMVDKKCCBQKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S3/c1-2-14-4-6-16-12-23-10-8-21-7-9-22-11-15-5-3-13(1)17(19-15)18(14)20-16/h1-6H,7-12H2.
What are the key properties of 3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene?
3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene has a molecular weight of 358.56 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9-trithia-20,23-diazatetracyclo[9.8.4.014,22.017,21]tricosa-1(20),11(23),12,14(22),15,17(21),18-heptaene is sourced from PubChem (CID 15781971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).