15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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

C33H22N4O2S — CID 122486355

IUPAC15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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
SMILESCCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)cc1S3(=O)=O
InChIInChI=1S/C33H22N4O2S/c1-2-30-35-26-6-3-7-28-33(26)37(30)27-17-15-24(19-29(27)40(28,38)39)20-8-10-21(11-9-20)25-16-14-23-13-12-22-5-4-18-34-31(22)32(23)36-25/h3-19H,2H2,1H3
InChIKeyREEZBHROQZLNBG-UHFFFAOYSA-N
MW538.63 g/mol
LogP7.16
Rot. Bonds3

About 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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 122486355) has the molecular formula C33H22N4O2S and a molecular weight of 538.63 g/mol. Its IUPAC name is 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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 CID122486355
Molecular FormulaC33H22N4O2S
Molecular Weight538.63 g/mol
Exact Mass538.15
IUPAC Name15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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
SMILESCCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)cc1S3(=O)=O
InChIInChI=1S/C33H22N4O2S/c1-2-30-35-26-6-3-7-28-33(26)37(30)27-17-15-24(19-29(27)40(28,38)39)20-8-10-21(11-9-20)25-16-14-23-13-12-22-5-4-18-34-31(22)32(23)36-25/h3-19H,2H2,1H3
InChIKeyREEZBHROQZLNBG-UHFFFAOYSA-N
XLogP7.16
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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 122486355) is 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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 CCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)cc1S3(=O)=O.
What is the InChIKey of 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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 REEZBHROQZLNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N4O2S/c1-2-30-35-26-6-3-7-28-33(26)37(30)27-17-15-24(19-29(27)40(28,38)39)20-8-10-21(11-9-20)25-16-14-23-13-12-22-5-4-18-34-31(22)32(23)36-25/h3-19H,2H2,1H3.
What are the key properties of 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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 538.63 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-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 122486355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).