5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene

C55H35N5S2 — CID 90397476

IUPAC5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene
SMILESc1ccc(C2=NC3c4c(ccc5cc(-c6ccc7c(c6)c6ccsc6c6ccn(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c76)ccc45)N(c4ccccc4)C3S2)cc1
InChIInChI=1S/C55H35N5S2/c1-5-13-34(14-6-1)46-33-47(35-15-7-2-8-16-35)57-55(56-46)59-29-27-44-51(59)42-25-22-38(32-45(42)43-28-30-61-52(43)44)37-21-24-41-39(31-37)23-26-48-49(41)50-54(60(48)40-19-11-4-12-20-40)62-53(58-50)36-17-9-3-10-18-36/h1-33,50,54H
InChIKeyAGRZRTMWJZVGDR-UHFFFAOYSA-N
MW830.05 g/mol
LogP14.66
Rot. Bonds6

About 5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene

5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene (PubChem CID 90397476) has the molecular formula C55H35N5S2 and a molecular weight of 830.05 g/mol. Its IUPAC name is 5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene.

Molecular Properties

Compound Name5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene
PubChem CID90397476
Molecular FormulaC55H35N5S2
Molecular Weight830.05 g/mol
Exact Mass829.23
IUPAC Name5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene
SMILESc1ccc(C2=NC3c4c(ccc5cc(-c6ccc7c(c6)c6ccsc6c6ccn(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c76)ccc45)N(c4ccccc4)C3S2)cc1
InChIInChI=1S/C55H35N5S2/c1-5-13-34(14-6-1)46-33-47(35-15-7-2-8-16-35)57-55(56-46)59-29-27-44-51(59)42-25-22-38(32-45(42)43-28-30-61-52(43)44)37-21-24-41-39(31-37)23-26-48-49(41)50-54(60(48)40-19-11-4-12-20-40)62-53(58-50)36-17-9-3-10-18-36/h1-33,50,54H
InChIKeyAGRZRTMWJZVGDR-UHFFFAOYSA-N
XLogP14.66
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.05
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene?
The IUPAC name of 5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene (CID 90397476) is 5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene.
What is the SMILES notation for 5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene?
The canonical SMILES for 5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene is c1ccc(C2=NC3c4c(ccc5cc(-c6ccc7c(c6)c6ccsc6c6ccn(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c76)ccc45)N(c4ccccc4)C3S2)cc1.
What is the InChIKey of 5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene?
The InChIKey is AGRZRTMWJZVGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N5S2/c1-5-13-34(14-6-1)46-33-47(35-15-7-2-8-16-35)57-55(56-46)59-29-27-44-51(59)42-25-22-38(32-45(42)43-28-30-61-52(43)44)37-21-24-41-39(31-37)23-26-48-49(41)50-54(60(48)40-19-11-4-12-20-40)62-53(58-50)36-17-9-3-10-18-36/h1-33,50,54H.
What are the key properties of 5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene?
5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene has a molecular weight of 830.05 g/mol, XLogP of 14.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,6-diphenylpyrimidin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene is sourced from PubChem (CID 90397476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).