5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene

C46H28N4S — CID 118301231

IUPAC5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4cc5sc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c5cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H28N4S/c1-4-14-29(15-5-1)38-28-43(48-46(47-38)30-16-6-2-7-17-30)50-40-23-13-11-21-33(40)36-27-42-37(26-41(36)50)35-25-24-34-32-20-10-12-22-39(32)49(44(34)45(35)51-42)31-18-8-3-9-19-31/h1-28H
InChIKeyGEBOXGHDQCLKFZ-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

About 5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene

5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene (PubChem CID 118301231) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene.

Molecular Properties

Compound Name5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene
PubChem CID118301231
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4cc5sc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c5cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H28N4S/c1-4-14-29(15-5-1)38-28-43(48-46(47-38)30-16-6-2-7-17-30)50-40-23-13-11-21-33(40)36-27-42-37(26-41(36)50)35-25-24-34-32-20-10-12-22-39(32)49(44(34)45(35)51-42)31-18-8-3-9-19-31/h1-28H
InChIKeyGEBOXGHDQCLKFZ-UHFFFAOYSA-N
XLogP12.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene?
The IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene (CID 118301231) is 5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene.
What is the SMILES notation for 5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene?
The canonical SMILES for 5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene is c1ccc(-c2cc(-n3c4ccccc4c4cc5sc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c5cc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene?
The InChIKey is GEBOXGHDQCLKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-4-14-29(15-5-1)38-28-43(48-46(47-38)30-16-6-2-7-17-30)50-40-23-13-11-21-33(40)36-27-42-37(26-41(36)50)35-25-24-34-32-20-10-12-22-39(32)49(44(34)45(35)51-42)31-18-8-3-9-19-31/h1-28H.
What are the key properties of 5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene?
5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene has a molecular weight of 668.83 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diphenylpyrimidin-4-yl)-18-phenyl-15-thia-5,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 118301231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).