4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine

C52H32N2O — CID 171051238

IUPAC4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)c6cccc8oc9cccc7c9c86)c5)c4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C52H32N2O/c1-3-12-33(13-4-1)35-16-8-20-40(29-35)46-32-47(54-52(53-46)34-14-5-2-6-15-34)41-21-9-19-38(30-41)36-17-7-18-37(28-36)39-26-27-42-43-22-10-24-48-50(43)51-44(45(42)31-39)23-11-25-49(51)55-48/h1-32H
InChIKeyOHSNEOQWINHEDK-UHFFFAOYSA-N
MW700.84 g/mol
LogP14.12
Rot. Bonds6

About 4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine

4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine (PubChem CID 171051238) has the molecular formula C52H32N2O and a molecular weight of 700.84 g/mol. Its IUPAC name is 4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
PubChem CID171051238
Molecular FormulaC52H32N2O
Molecular Weight700.84 g/mol
Exact Mass700.25
IUPAC Name4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)c6cccc8oc9cccc7c9c86)c5)c4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C52H32N2O/c1-3-12-33(13-4-1)35-16-8-20-40(29-35)46-32-47(54-52(53-46)34-14-5-2-6-15-34)41-21-9-19-38(30-41)36-17-7-18-37(28-36)39-26-27-42-43-22-10-24-48-50(43)51-44(45(42)31-39)23-11-25-49(51)55-48/h1-32H
InChIKeyOHSNEOQWINHEDK-UHFFFAOYSA-N
XLogP14.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine with MolForge

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Related Compounds

2-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167167384
4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171051404
2,4-bis(3-phenylphenyl)-6-triphenylen-2-ylpyrimidine;4,6-bis(3-phenylphenyl)-2-triphenylen-2-ylpyrimidine;2,4-bis(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 158543149
4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 137389671
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 167567887
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-[2-phenyl-6-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]-1,3,5-triazine
CID 163761534
9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole
CID 171051214
2-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 154613600
4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-2-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 169280081
2-(10-dibenzofuran-2-yltriphenylen-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 166925794
4-(3-dibenzofuran-3-ylphenyl)-6-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171583600
2,4-diphenyl-6-[4-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]pyrimidine;4,6-diphenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine;4-phenyl-2-(3-phenylphenyl)-6-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine
CID 158170938

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine (CID 171051238) is 4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)c6cccc8oc9cccc7c9c86)c5)c4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The InChIKey is OHSNEOQWINHEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2O/c1-3-12-33(13-4-1)35-16-8-20-40(29-35)46-32-47(54-52(53-46)34-14-5-2-6-15-34)41-21-9-19-38(30-41)36-17-7-18-37(28-36)39-26-27-42-43-22-10-24-48-50(43)51-44(45(42)31-39)23-11-25-49(51)55-48/h1-32H.
What are the key properties of 4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?
4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine has a molecular weight of 700.84 g/mol, XLogP of 14.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 171051238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).