5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene]

C37H30N6O8S2 — CID 170398500

IUPAC5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene]
SMILESCc1nn(-c2ccccc2)c2c1/C=N\c1cc(S(C)(=O)=O)ccc1OC1(Oc3ccc(S(C)(=O)=O)cc3/N=C\c3c(C)nn(-c4ccccc4)c3O1)O2
InChIInChI=1S/C37H30N6O8S2/c1-23-29-21-38-31-19-27(52(3,44)45)15-17-33(31)48-37(50-35(29)42(40-23)25-11-7-5-8-12-25)49-34-18-16-28(53(4,46)47)20-32(34)39-22-30-24(2)41-43(36(30)51-37)26-13-9-6-10-14-26/h5-22H,1-4H3/b38-21-,39-22-
InChIKeyFJTJVDLFQTZUDQ-KCLYMMFASA-N
MW750.82 g/mol
LogP5.84
Rot. Bonds4

About 5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene]

5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene] (PubChem CID 170398500) has the molecular formula C37H30N6O8S2 and a molecular weight of 750.82 g/mol. Its IUPAC name is 5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene].

Molecular Properties

Compound Name5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene]
PubChem CID170398500
Molecular FormulaC37H30N6O8S2
Molecular Weight750.82 g/mol
Exact Mass750.16
IUPAC Name5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene]
SMILESCc1nn(-c2ccccc2)c2c1/C=N\c1cc(S(C)(=O)=O)ccc1OC1(Oc3ccc(S(C)(=O)=O)cc3/N=C\c3c(C)nn(-c4ccccc4)c3O1)O2
InChIInChI=1S/C37H30N6O8S2/c1-23-29-21-38-31-19-27(52(3,44)45)15-17-33(31)48-37(50-35(29)42(40-23)25-11-7-5-8-12-25)49-34-18-16-28(53(4,46)47)20-32(34)39-22-30-24(2)41-43(36(30)51-37)26-13-9-6-10-14-26/h5-22H,1-4H3/b38-21-,39-22-
InChIKeyFJTJVDLFQTZUDQ-KCLYMMFASA-N
XLogP5.84
TPSA165.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.82
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene]?
The IUPAC name of 5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene] (CID 170398500) is 5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene].
What is the SMILES notation for 5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene]?
The canonical SMILES for 5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene] is Cc1nn(-c2ccccc2)c2c1/C=N\c1cc(S(C)(=O)=O)ccc1OC1(Oc3ccc(S(C)(=O)=O)cc3/N=C\c3c(C)nn(-c4ccccc4)c3O1)O2.
What is the InChIKey of 5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene]?
The InChIKey is FJTJVDLFQTZUDQ-KCLYMMFASA-N. The full InChI is InChI=1S/C37H30N6O8S2/c1-23-29-21-38-31-19-27(52(3,44)45)15-17-33(31)48-37(50-35(29)42(40-23)25-11-7-5-8-12-25)49-34-18-16-28(53(4,46)47)20-32(34)39-22-30-24(2)41-43(36(30)51-37)26-13-9-6-10-14-26/h5-22H,1-4H3/b38-21-,39-22-.
What are the key properties of 5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene]?
5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene] has a molecular weight of 750.82 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5'-dimethyl-15,15'-bis(methylsulfonyl)-7,7'-diphenyl-10,10'-spirobi[9,11-dioxa-2,6,7-triazatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene] is sourced from PubChem (CID 170398500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).