4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine

C44H31N3OS — CID 130233258

IUPAC4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine
SMILESCC(C)C1(C)c2ccc(-c3nc(-c4ccccn4)cc(-c4cccc5c4sc4ccccc45)n3)cc2-c2c1ccc1oc3ccccc3c21
InChIInChI=1S/C44H31N3OS/c1-25(2)44(3)32-19-18-26(23-31(32)40-33(44)20-21-38-41(40)30-12-4-6-16-37(30)48-38)43-46-35(24-36(47-43)34-15-8-9-22-45-34)29-14-10-13-28-27-11-5-7-17-39(27)49-42(28)29/h4-25H,1-3H3
InChIKeyXUDASOUURVBMRG-UHFFFAOYSA-N
MW649.82 g/mol
LogP12.08
Rot. Bonds4

About 4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine

4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine (PubChem CID 130233258) has the molecular formula C44H31N3OS and a molecular weight of 649.82 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine
PubChem CID130233258
Molecular FormulaC44H31N3OS
Molecular Weight649.82 g/mol
Exact Mass649.22
IUPAC Name4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine
SMILESCC(C)C1(C)c2ccc(-c3nc(-c4ccccn4)cc(-c4cccc5c4sc4ccccc45)n3)cc2-c2c1ccc1oc3ccccc3c21
InChIInChI=1S/C44H31N3OS/c1-25(2)44(3)32-19-18-26(23-31(32)40-33(44)20-21-38-41(40)30-12-4-6-16-37(30)48-38)43-46-35(24-36(47-43)34-15-8-9-22-45-34)29-14-10-13-28-27-11-5-7-17-39(27)49-42(28)29/h4-25H,1-3H3
InChIKeyXUDASOUURVBMRG-UHFFFAOYSA-N
XLogP12.08
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.82
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine (CID 130233258) is 4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine is CC(C)C1(C)c2ccc(-c3nc(-c4ccccn4)cc(-c4cccc5c4sc4ccccc45)n3)cc2-c2c1ccc1oc3ccccc3c21.
What is the InChIKey of 4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine?
The InChIKey is XUDASOUURVBMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3OS/c1-25(2)44(3)32-19-18-26(23-31(32)40-33(44)20-21-38-41(40)30-12-4-6-16-37(30)48-38)43-46-35(24-36(47-43)34-15-8-9-22-45-34)29-14-10-13-28-27-11-5-7-17-39(27)49-42(28)29/h4-25H,1-3H3.
What are the key properties of 4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine?
4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine has a molecular weight of 649.82 g/mol, XLogP of 12.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-2-(14-methyl-14-propan-2-yl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-6-pyridin-2-ylpyrimidine is sourced from PubChem (CID 130233258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).