2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine

C54H30N4O2 — CID 89416897

IUPAC2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine
SMILESc1ccc(-c2ncc(-c3cc4cc5c(cc(-c6cnc(-c7ccccc7)nc6)c6ccc7c8ccccc8oc7c65)cc4c4c3ccc3c5ccccc5oc34)cn2)cc1
InChIInChI=1S/C54H30N4O2/c1-3-11-31(12-4-1)53-55-27-35(28-56-53)43-23-33-25-46-34(26-45(33)49-39(43)19-21-41-37-15-7-9-17-47(37)59-51(41)49)24-44(36-29-57-54(58-30-36)32-13-5-2-6-14-32)40-20-22-42-38-16-8-10-18-48(38)60-52(42)50(40)46/h1-30H
InChIKeyXUYGESDFGYXOPI-UHFFFAOYSA-N
MW766.86 g/mol
LogP14.35
Rot. Bonds4

About 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine

2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine (PubChem CID 89416897) has the molecular formula C54H30N4O2 and a molecular weight of 766.86 g/mol. Its IUPAC name is 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine.

Molecular Properties

Compound Name2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine
PubChem CID89416897
Molecular FormulaC54H30N4O2
Molecular Weight766.86 g/mol
Exact Mass766.24
IUPAC Name2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine
SMILESc1ccc(-c2ncc(-c3cc4cc5c(cc(-c6cnc(-c7ccccc7)nc6)c6ccc7c8ccccc8oc7c65)cc4c4c3ccc3c5ccccc5oc34)cn2)cc1
InChIInChI=1S/C54H30N4O2/c1-3-11-31(12-4-1)53-55-27-35(28-56-53)43-23-33-25-46-34(26-45(33)49-39(43)19-21-41-37-15-7-9-17-47(37)59-51(41)49)24-44(36-29-57-54(58-30-36)32-13-5-2-6-14-32)40-20-22-42-38-16-8-10-18-48(38)60-52(42)50(40)46/h1-30H
InChIKeyXUYGESDFGYXOPI-UHFFFAOYSA-N
XLogP14.35
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine?
The IUPAC name of 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine (CID 89416897) is 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine.
What is the SMILES notation for 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine?
The canonical SMILES for 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine is c1ccc(-c2ncc(-c3cc4cc5c(cc(-c6cnc(-c7ccccc7)nc6)c6ccc7c8ccccc8oc7c65)cc4c4c3ccc3c5ccccc5oc34)cn2)cc1.
What is the InChIKey of 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine?
The InChIKey is XUYGESDFGYXOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4O2/c1-3-11-31(12-4-1)53-55-27-35(28-56-53)43-23-33-25-46-34(26-45(33)49-39(43)19-21-41-37-15-7-9-17-47(37)59-51(41)49)24-44(36-29-57-54(58-30-36)32-13-5-2-6-14-32)40-20-22-42-38-16-8-10-18-48(38)60-52(42)50(40)46/h1-30H.
What are the key properties of 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine?
2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine has a molecular weight of 766.86 g/mol, XLogP of 14.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-6,24-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl]pyrimidine is sourced from PubChem (CID 89416897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).