8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

C57H38N10S2 — CID 118104744

IUPAC8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESCC1C=C(c2cc(-n3c4cncnc4c4c5ccccc5sc43)cc(-c3ccccc3)n2)C=CC12C=CC(c1cc(-n3c4cncnc4c4c5ccccc5sc43)cc(-c3ccccn3)n1)=NC2C
InChIInChI=1S/C57H38N10S2/c1-33-24-36(44-26-37(25-43(64-44)35-12-4-3-5-13-35)66-47-29-58-31-61-53(47)51-39-14-6-8-17-49(39)68-55(51)66)19-21-57(33)22-20-42(63-34(57)2)46-28-38(27-45(65-46)41-16-10-11-23-60-41)67-48-30-59-32-62-54(48)52-40-15-7-9-18-50(40)69-56(52)67/h3-34H,1-2H3
InChIKeySXYDOUPXGMNGOT-UHFFFAOYSA-N
MW927.14 g/mol
LogP13.43
Rot. Bonds6

About 8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (PubChem CID 118104744) has the molecular formula C57H38N10S2 and a molecular weight of 927.14 g/mol. Its IUPAC name is 8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.

Molecular Properties

Compound Name8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
PubChem CID118104744
Molecular FormulaC57H38N10S2
Molecular Weight927.14 g/mol
Exact Mass926.27
IUPAC Name8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESCC1C=C(c2cc(-n3c4cncnc4c4c5ccccc5sc43)cc(-c3ccccc3)n2)C=CC12C=CC(c1cc(-n3c4cncnc4c4c5ccccc5sc43)cc(-c3ccccn3)n1)=NC2C
InChIInChI=1S/C57H38N10S2/c1-33-24-36(44-26-37(25-43(64-44)35-12-4-3-5-13-35)66-47-29-58-31-61-53(47)51-39-14-6-8-17-49(39)68-55(51)66)19-21-57(33)22-20-42(63-34(57)2)46-28-38(27-45(65-46)41-16-10-11-23-60-41)67-48-30-59-32-62-54(48)52-40-15-7-9-18-50(40)69-56(52)67/h3-34H,1-2H3
InChIKeySXYDOUPXGMNGOT-UHFFFAOYSA-N
XLogP13.43
TPSA112.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.14
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The IUPAC name of 8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (CID 118104744) is 8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.
What is the SMILES notation for 8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The canonical SMILES for 8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is CC1C=C(c2cc(-n3c4cncnc4c4c5ccccc5sc43)cc(-c3ccccc3)n2)C=CC12C=CC(c1cc(-n3c4cncnc4c4c5ccccc5sc43)cc(-c3ccccn3)n1)=NC2C.
What is the InChIKey of 8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The InChIKey is SXYDOUPXGMNGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N10S2/c1-33-24-36(44-26-37(25-43(64-44)35-12-4-3-5-13-35)66-47-29-58-31-61-53(47)51-39-14-6-8-17-49(39)68-55(51)66)19-21-57(33)22-20-42(63-34(57)2)46-28-38(27-45(65-46)41-16-10-11-23-60-41)67-48-30-59-32-62-54(48)52-40-15-7-9-18-50(40)69-56(52)67/h3-34H,1-2H3.
What are the key properties of 8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene has a molecular weight of 927.14 g/mol, XLogP of 13.43, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1,11-dimethyl-9-[6-phenyl-4-(10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-8-yl)-2-pyridinyl]-2-azaspiro[5.5]undeca-2,4,7,9-tetraen-3-yl]-6-pyridin-2-yl-4-pyridinyl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is sourced from PubChem (CID 118104744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).