2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine

C50H28N2OS2 — CID 162700554

IUPAC2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc4sc5ccccc5c4cc3-c3ccccc3)nc(-c3cccc4c3sc3c5ccccc5cc5oc6cccc4c6c53)n2)cc1
InChIInChI=1S/C50H28N2OS2/c1-3-13-29(14-4-1)37-26-39-33-19-9-10-24-44(33)54-45(39)27-38(37)41-28-40(30-15-5-2-6-16-30)51-50(52-41)36-22-11-21-35-34-20-12-23-42-46(34)47-43(53-42)25-31-17-7-8-18-32(31)49(47)55-48(35)36/h1-28H
InChIKeyPXMFEUVHTUTTOP-UHFFFAOYSA-N
MW736.92 g/mol
LogP14.93
Rot. Bonds4

About 2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine

2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine (PubChem CID 162700554) has the molecular formula C50H28N2OS2 and a molecular weight of 736.92 g/mol. Its IUPAC name is 2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine.

Molecular Properties

Compound Name2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine
PubChem CID162700554
Molecular FormulaC50H28N2OS2
Molecular Weight736.92 g/mol
Exact Mass736.16
IUPAC Name2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc4sc5ccccc5c4cc3-c3ccccc3)nc(-c3cccc4c3sc3c5ccccc5cc5oc6cccc4c6c53)n2)cc1
InChIInChI=1S/C50H28N2OS2/c1-3-13-29(14-4-1)37-26-39-33-19-9-10-24-44(33)54-45(39)27-38(37)41-28-40(30-15-5-2-6-16-30)51-50(52-41)36-22-11-21-35-34-20-12-23-42-46(34)47-43(53-42)25-31-17-7-8-18-32(31)49(47)55-48(35)36/h1-28H
InChIKeyPXMFEUVHTUTTOP-UHFFFAOYSA-N
XLogP14.93
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine?
The IUPAC name of 2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine (CID 162700554) is 2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine.
What is the SMILES notation for 2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine?
The canonical SMILES for 2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine is c1ccc(-c2cc(-c3cc4sc5ccccc5c4cc3-c3ccccc3)nc(-c3cccc4c3sc3c5ccccc5cc5oc6cccc4c6c53)n2)cc1.
What is the InChIKey of 2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine?
The InChIKey is PXMFEUVHTUTTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2OS2/c1-3-13-29(14-4-1)37-26-39-33-19-9-10-24-44(33)54-45(39)27-38(37)41-28-40(30-15-5-2-6-16-30)51-50(52-41)36-22-11-21-35-34-20-12-23-42-46(34)47-43(53-42)25-31-17-7-8-18-32(31)49(47)55-48(35)36/h1-28H.
What are the key properties of 2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine?
2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine has a molecular weight of 736.92 g/mol, XLogP of 14.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine is sourced from PubChem (CID 162700554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).