15-methyl-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

C32H20N4O2S — CID 122486306

IUPAC15-methyl-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
SMILESCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)cc1S3(=O)=O
InChIInChI=1S/C32H20N4O2S/c1-19-34-26-5-2-6-28-32(26)36(19)27-16-14-24(18-29(27)39(28,37)38)20-7-9-21(10-8-20)25-15-13-23-12-11-22-4-3-17-33-30(22)31(23)35-25/h2-18H,1H3
InChIKeyKAMHOTHGHUBQOT-UHFFFAOYSA-N
MW524.61 g/mol
LogP6.91
Rot. Bonds2

About 15-methyl-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-methyl-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 122486306) has the molecular formula C32H20N4O2S and a molecular weight of 524.61 g/mol. Its IUPAC name is 15-methyl-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-methyl-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 CID122486306
Molecular FormulaC32H20N4O2S
Molecular Weight524.61 g/mol
Exact Mass524.13
IUPAC Name15-methyl-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
SMILESCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)cc1S3(=O)=O
InChIInChI=1S/C32H20N4O2S/c1-19-34-26-5-2-6-28-32(26)36(19)27-16-14-24(18-29(27)39(28,37)38)20-7-9-21(10-8-20)25-15-13-23-12-11-22-4-3-17-33-30(22)31(23)35-25/h2-18H,1H3
InChIKeyKAMHOTHGHUBQOT-UHFFFAOYSA-N
XLogP6.91
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 56.91
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-methyl-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-methyl-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 122486306) is 15-methyl-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-methyl-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-methyl-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 Cc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)cc1S3(=O)=O.
What is the InChIKey of 15-methyl-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 KAMHOTHGHUBQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N4O2S/c1-19-34-26-5-2-6-28-32(26)36(19)27-16-14-24(18-29(27)39(28,37)38)20-7-9-21(10-8-20)25-15-13-23-12-11-22-4-3-17-33-30(22)31(23)35-25/h2-18H,1H3.
What are the key properties of 15-methyl-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-methyl-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 524.61 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-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 122486306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).