2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine

C54H30N4O2 — CID 89416965

IUPAC2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine
SMILESc1ccc(-c2ncc(-c3cc4cc5c(cc(-c6cnc(-c7ccccc7)nc6)c6cc7c(cc65)oc5ccccc57)cc4c4cc5oc6ccccc6c5cc34)cn2)cc1
InChIInChI=1S/C54H30N4O2/c1-3-11-31(12-4-1)53-55-27-35(28-56-53)41-21-33-19-40-34(20-39(33)45-25-51-47(23-43(41)45)37-15-7-9-17-49(37)59-51)22-42(36-29-57-54(58-30-36)32-13-5-2-6-14-32)44-24-48-38-16-8-10-18-50(38)60-52(48)26-46(40)44/h1-30H
InChIKeyRJFCFVFQUMJPPL-UHFFFAOYSA-N
MW766.86 g/mol
LogP14.35
Rot. Bonds4

About 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine

2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine (PubChem CID 89416965) 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)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine.

Molecular Properties

Compound Name2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine
PubChem CID89416965
Molecular FormulaC54H30N4O2
Molecular Weight766.86 g/mol
Exact Mass766.24
IUPAC Name2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine
SMILESc1ccc(-c2ncc(-c3cc4cc5c(cc(-c6cnc(-c7ccccc7)nc6)c6cc7c(cc65)oc5ccccc57)cc4c4cc5oc6ccccc6c5cc34)cn2)cc1
InChIInChI=1S/C54H30N4O2/c1-3-11-31(12-4-1)53-55-27-35(28-56-53)41-21-33-19-40-34(20-39(33)45-25-51-47(23-43(41)45)37-15-7-9-17-49(37)59-51)22-42(36-29-57-54(58-30-36)32-13-5-2-6-14-32)44-24-48-38-16-8-10-18-50(38)60-52(48)26-46(40)44/h1-30H
InChIKeyRJFCFVFQUMJPPL-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)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-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)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine?
The IUPAC name of 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine (CID 89416965) is 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine.
What is the SMILES notation for 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine?
The canonical SMILES for 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine is c1ccc(-c2ncc(-c3cc4cc5c(cc(-c6cnc(-c7ccccc7)nc6)c6cc7c(cc65)oc5ccccc57)cc4c4cc5oc6ccccc6c5cc34)cn2)cc1.
What is the InChIKey of 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine?
The InChIKey is RJFCFVFQUMJPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4O2/c1-3-11-31(12-4-1)53-55-27-35(28-56-53)41-21-33-19-40-34(20-39(33)45-25-51-47(23-43(41)45)37-15-7-9-17-49(37)59-51)22-42(36-29-57-54(58-30-36)32-13-5-2-6-14-32)44-24-48-38-16-8-10-18-50(38)60-52(48)26-46(40)44/h1-30H.
What are the key properties of 2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine?
2-phenyl-5-[35-(2-phenylpyrimidin-5-yl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-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)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1(36),2,4(16),5,8,10,12,14,17,19,21,23,26,28,30,32,34-heptadecaen-17-yl]pyrimidine is sourced from PubChem (CID 89416965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).