15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide

C35H26N4O2S — CID 122486653

IUPAC15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide
SMILESCC(C)(C)c1nc2c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)ccc3c2n1-c1ccccc1S3(=O)=O
InChIInChI=1S/C35H26N4O2S/c1-35(2,3)34-38-32-25(17-19-29-33(32)39(34)27-8-4-5-9-28(27)42(29,40)41)21-10-12-22(13-11-21)26-18-16-24-15-14-23-7-6-20-36-30(23)31(24)37-26/h4-20H,1-3H3
InChIKeyIWJFALGQKUCMAI-UHFFFAOYSA-N
MW566.69 g/mol
LogP7.90
Rot. Bonds2

About 15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide

15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide (PubChem CID 122486653) has the molecular formula C35H26N4O2S and a molecular weight of 566.69 g/mol. Its IUPAC name is 15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide.

Molecular Properties

Compound Name15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide
PubChem CID122486653
Molecular FormulaC35H26N4O2S
Molecular Weight566.69 g/mol
Exact Mass566.18
IUPAC Name15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide
SMILESCC(C)(C)c1nc2c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)ccc3c2n1-c1ccccc1S3(=O)=O
InChIInChI=1S/C35H26N4O2S/c1-35(2,3)34-38-32-25(17-19-29-33(32)39(34)27-8-4-5-9-28(27)42(29,40)41)21-10-12-22(13-11-21)26-18-16-24-15-14-23-7-6-20-36-30(23)31(24)37-26/h4-20H,1-3H3
InChIKeyIWJFALGQKUCMAI-UHFFFAOYSA-N
XLogP7.90
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 57.90
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-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide?
The IUPAC name of 15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide (CID 122486653) is 15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide.
What is the SMILES notation for 15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide?
The canonical SMILES for 15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide is CC(C)(C)c1nc2c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)ccc3c2n1-c1ccccc1S3(=O)=O.
What is the InChIKey of 15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide?
The InChIKey is IWJFALGQKUCMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O2S/c1-35(2,3)34-38-32-25(17-19-29-33(32)39(34)27-8-4-5-9-28(27)42(29,40)41)21-10-12-22(13-11-21)26-18-16-24-15-14-23-7-6-20-36-30(23)31(24)37-26/h4-20H,1-3H3.
What are the key properties of 15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide?
15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide has a molecular weight of 566.69 g/mol, XLogP of 7.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide is sourced from PubChem (CID 122486653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).