4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one

C53H30N10O — CID 71202873

IUPAC4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one
SMILESO=c1c2ccccc2n2c3ccc(-c4cc(-c5ncccn5)cc(-c5ncccn5)c4)cc3c3ccc4c5cc(-c6cc(-c7ncccn7)cc(-c7ncccn7)c6)ccc5n1c4c32
InChIInChI=1S/C53H30N10O/c64-53-41-7-1-2-8-44(41)62-45-13-9-31(33-23-35(49-54-15-3-16-55-49)27-36(24-33)50-56-17-4-18-57-50)29-42(45)39-11-12-40-43-30-32(10-14-46(43)63(53)48(40)47(39)62)34-25-37(51-58-19-5-20-59-51)28-38(26-34)52-60-21-6-22-61-52/h1-30H
InChIKeyOHVCCDDAPLSEPL-UHFFFAOYSA-N
MW822.89 g/mol
LogP10.76
Rot. Bonds6

About 4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one

4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one (PubChem CID 71202873) has the molecular formula C53H30N10O and a molecular weight of 822.89 g/mol. Its IUPAC name is 4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one.

Molecular Properties

Compound Name4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one
PubChem CID71202873
Molecular FormulaC53H30N10O
Molecular Weight822.89 g/mol
Exact Mass822.26
IUPAC Name4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one
SMILESO=c1c2ccccc2n2c3ccc(-c4cc(-c5ncccn5)cc(-c5ncccn5)c4)cc3c3ccc4c5cc(-c6cc(-c7ncccn7)cc(-c7ncccn7)c6)ccc5n1c4c32
InChIInChI=1S/C53H30N10O/c64-53-41-7-1-2-8-44(41)62-45-13-9-31(33-23-35(49-54-15-3-16-55-49)27-36(24-33)50-56-17-4-18-57-50)29-42(45)39-11-12-40-43-30-32(10-14-46(43)63(53)48(40)47(39)62)34-25-37(51-58-19-5-20-59-51)28-38(26-34)52-60-21-6-22-61-52/h1-30H
InChIKeyOHVCCDDAPLSEPL-UHFFFAOYSA-N
XLogP10.76
TPSA129.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.89
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one?
The IUPAC name of 4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one (CID 71202873) is 4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one.
What is the SMILES notation for 4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one?
The canonical SMILES for 4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one is O=c1c2ccccc2n2c3ccc(-c4cc(-c5ncccn5)cc(-c5ncccn5)c4)cc3c3ccc4c5cc(-c6cc(-c7ncccn7)cc(-c7ncccn7)c6)ccc5n1c4c32.
What is the InChIKey of 4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one?
The InChIKey is OHVCCDDAPLSEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N10O/c64-53-41-7-1-2-8-44(41)62-45-13-9-31(33-23-35(49-54-15-3-16-55-49)27-36(24-33)50-56-17-4-18-57-50)29-42(45)39-11-12-40-43-30-32(10-14-46(43)63(53)48(40)47(39)62)34-25-37(51-58-19-5-20-59-51)28-38(26-34)52-60-21-6-22-61-52/h1-30H.
What are the key properties of 4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one?
4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one has a molecular weight of 822.89 g/mol, XLogP of 10.76, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,20-bis[3,5-di(pyrimidin-2-yl)phenyl]-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one is sourced from PubChem (CID 71202873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).