2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine

C52H32N4O — CID 118145323

IUPAC2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4cccc5c6cccc7ccc(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c(oc3c45)c76)n2)cc1
InChIInChI=1S/C52H32N4O/c1-5-15-33(16-6-1)43-31-44(34-17-7-2-8-18-34)54-51(53-43)41-29-27-37-23-13-25-39-40-26-14-24-38-28-30-42(50(48(38)40)57-49(41)47(37)39)52-55-45(35-19-9-3-10-20-35)32-46(56-52)36-21-11-4-12-22-36/h1-32H
InChIKeyBFLMPUBIJVWPOS-UHFFFAOYSA-N
MW728.86 g/mol
LogP13.47
Rot. Bonds6

About 2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine

2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine (PubChem CID 118145323) has the molecular formula C52H32N4O and a molecular weight of 728.86 g/mol. Its IUPAC name is 2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine
PubChem CID118145323
Molecular FormulaC52H32N4O
Molecular Weight728.86 g/mol
Exact Mass728.26
IUPAC Name2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4cccc5c6cccc7ccc(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c(oc3c45)c76)n2)cc1
InChIInChI=1S/C52H32N4O/c1-5-15-33(16-6-1)43-31-44(34-17-7-2-8-18-34)54-51(53-43)41-29-27-37-23-13-25-39-40-26-14-24-38-28-30-42(50(48(38)40)57-49(41)47(37)39)52-55-45(35-19-9-3-10-20-35)32-46(56-52)36-21-11-4-12-22-36/h1-32H
InChIKeyBFLMPUBIJVWPOS-UHFFFAOYSA-N
XLogP13.47
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.86
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine (CID 118145323) is 2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4cccc5c6cccc7ccc(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c(oc3c45)c76)n2)cc1.
What is the InChIKey of 2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine?
The InChIKey is BFLMPUBIJVWPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O/c1-5-15-33(16-6-1)43-31-44(34-17-7-2-8-18-34)54-51(53-43)41-29-27-37-23-13-25-39-40-26-14-24-38-28-30-42(50(48(38)40)57-49(41)47(37)39)52-55-45(35-19-9-3-10-20-35)32-46(56-52)36-21-11-4-12-22-36/h1-32H.
What are the key properties of 2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine?
2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine has a molecular weight of 728.86 g/mol, XLogP of 13.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(4,6-diphenylpyrimidin-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6(21),7,9,12,14,16(20),17-decaen-9-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 118145323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).