15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

C33H21N3O2S — CID 122486259

IUPAC15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
SMILESCc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4cccnc4)c4ccccc24)cc1S3(=O)=O
InChIInChI=1S/C33H21N3O2S/c1-20-35-27-13-6-14-29-33(27)36(20)28-16-15-21(18-30(28)39(29,37)38)31-23-9-2-4-11-25(23)32(22-8-7-17-34-19-22)26-12-5-3-10-24(26)31/h2-19H,1H3
InChIKeyAJYJKNABWBAJIZ-UHFFFAOYSA-N
MW523.62 g/mol
LogP7.52
Rot. Bonds2

About 15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (PubChem CID 122486259) has the molecular formula C33H21N3O2S and a molecular weight of 523.62 g/mol. Its IUPAC name is 15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

Molecular Properties

Compound Name15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
PubChem CID122486259
Molecular FormulaC33H21N3O2S
Molecular Weight523.62 g/mol
Exact Mass523.14
IUPAC Name15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
SMILESCc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4cccnc4)c4ccccc24)cc1S3(=O)=O
InChIInChI=1S/C33H21N3O2S/c1-20-35-27-13-6-14-29-33(27)36(20)28-16-15-21(18-30(28)39(29,37)38)31-23-9-2-4-11-25(23)32(22-8-7-17-34-19-22)26-12-5-3-10-24(26)31/h2-19H,1H3
InChIKeyAJYJKNABWBAJIZ-UHFFFAOYSA-N
XLogP7.52
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?
The IUPAC name of 15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (CID 122486259) is 15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.
What is the SMILES notation for 15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?
The canonical SMILES for 15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is Cc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4cccnc4)c4ccccc24)cc1S3(=O)=O.
What is the InChIKey of 15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?
The InChIKey is AJYJKNABWBAJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3O2S/c1-20-35-27-13-6-14-29-33(27)36(20)28-16-15-21(18-30(28)39(29,37)38)31-23-9-2-4-11-25(23)32(22-8-7-17-34-19-22)26-12-5-3-10-24(26)31/h2-19H,1H3.
What are the key properties of 15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?
15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide has a molecular weight of 523.62 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is sourced from PubChem (CID 122486259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).