4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine

C40H22N2OS — CID 167167645

IUPAC4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4sc5cccc6c7ccccc7c3c4c56)n2)cc1
InChIInChI=1S/C40H22N2OS/c1-2-9-23(10-3-1)31-22-32(24-17-18-27-26-12-6-7-15-33(26)43-34(27)21-24)42-40(41-31)30-19-20-36-39-37(30)28-13-5-4-11-25(28)29-14-8-16-35(44-36)38(29)39/h1-22H
InChIKeyJGOKKHBNESYNNO-UHFFFAOYSA-N
MW578.70 g/mol
LogP11.49
Rot. Bonds3

About 4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine

4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine (PubChem CID 167167645) has the molecular formula C40H22N2OS and a molecular weight of 578.70 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine
PubChem CID167167645
Molecular FormulaC40H22N2OS
Molecular Weight578.70 g/mol
Exact Mass578.15
IUPAC Name4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4sc5cccc6c7ccccc7c3c4c56)n2)cc1
InChIInChI=1S/C40H22N2OS/c1-2-9-23(10-3-1)31-22-32(24-17-18-27-26-12-6-7-15-33(26)43-34(27)21-24)42-40(41-31)30-19-20-36-39-37(30)28-13-5-4-11-25(28)29-14-8-16-35(44-36)38(29)39/h1-22H
InChIKeyJGOKKHBNESYNNO-UHFFFAOYSA-N
XLogP11.49
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine with MolForge

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Related Compounds

2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidine
CID 139304383
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine
CID 171051327
4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine
CID 170131684
2-phenyl-4-[7-[7-[4-phenyl-6-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-6-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 155471007
2-dibenzofuran-3-yl-4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 171414981
2,4-di(dibenzofuran-3-yl)-6-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzothiophen-3-yl)-2-(3-phenylphenyl)pyrimidine
CID 158713943
2-dibenzofuran-1-yl-4-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 155328605
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
2-(9-dibenzofuran-3-yldibenzofuran-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 167007548
4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine
CID 138736532
4,6-di(dibenzofuran-3-yl)-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzofuran-3-yl)-2-(3-phenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 160781229

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine?
The IUPAC name of 4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine (CID 167167645) is 4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine.
What is the SMILES notation for 4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine?
The canonical SMILES for 4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4sc5cccc6c7ccccc7c3c4c56)n2)cc1.
What is the InChIKey of 4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine?
The InChIKey is JGOKKHBNESYNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2OS/c1-2-9-23(10-3-1)31-22-32(24-17-18-27-26-12-6-7-15-33(26)43-34(27)21-24)42-40(41-31)30-19-20-36-39-37(30)28-13-5-4-11-25(28)29-14-8-16-35(44-36)38(29)39/h1-22H.
What are the key properties of 4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine?
4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine has a molecular weight of 578.70 g/mol, XLogP of 11.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine is sourced from PubChem (CID 167167645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).