9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C48H31N2O2P — CID 118634592

IUPAC9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-n2c3ccccc3c3c4c5ccccc5oc4c4c(c5ccccc5n4-c4ccccc4)c32)cc1
InChIInChI=1S/C48H31N2O2P/c51-53(34-18-6-2-7-19-34,35-20-8-3-9-21-35)36-30-28-33(29-31-36)49-40-25-13-10-22-37(40)43-44-39-24-12-15-27-42(39)52-48(44)47-45(46(43)49)38-23-11-14-26-41(38)50(47)32-16-4-1-5-17-32/h1-31H
InChIKeyJHPLEWJEUROMOT-UHFFFAOYSA-N
MW698.76 g/mol
LogP11.42
Rot. Bonds5

About 9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118634592) has the molecular formula C48H31N2O2P and a molecular weight of 698.76 g/mol. Its IUPAC name is 9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
PubChem CID118634592
Molecular FormulaC48H31N2O2P
Molecular Weight698.76 g/mol
Exact Mass698.21
IUPAC Name9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-n2c3ccccc3c3c4c5ccccc5oc4c4c(c5ccccc5n4-c4ccccc4)c32)cc1
InChIInChI=1S/C48H31N2O2P/c51-53(34-18-6-2-7-19-34,35-20-8-3-9-21-35)36-30-28-33(29-31-36)49-40-25-13-10-22-37(40)43-44-39-24-12-15-27-42(39)52-48(44)47-45(46(43)49)38-23-11-14-26-41(38)50(47)32-16-4-1-5-17-32/h1-31H
InChIKeyJHPLEWJEUROMOT-UHFFFAOYSA-N
XLogP11.42
TPSA40.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.76
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Related Compounds

18-phenyl-9-triphenylen-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634541
18-phenyl-9-pyridin-4-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634621
18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635347
18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635349
21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634635
12-(4-diphenylphosphorylphenyl)-5-phenylindolo[3,2-c]carbazole
CID 58175572
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634436
12-(4-triphenylen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359194
9-dibenzofuran-1-yl-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 138729692
18-(3-fluoranthen-3-ylphenyl)-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635356
9-(9,9-diphenylfluoren-2-yl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634553
27-(9-phenylcarbazol-3-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 149129476

Frequently Asked Questions

What is the IUPAC name of 9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 118634592) is 9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-n2c3ccccc3c3c4c5ccccc5oc4c4c(c5ccccc5n4-c4ccccc4)c32)cc1.
What is the InChIKey of 9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is JHPLEWJEUROMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N2O2P/c51-53(34-18-6-2-7-19-34,35-20-8-3-9-21-35)36-30-28-33(29-31-36)49-40-25-13-10-22-37(40)43-44-39-24-12-15-27-42(39)52-48(44)47-45(46(43)49)38-23-11-14-26-41(38)50(47)32-16-4-1-5-17-32/h1-31H.
What are the key properties of 9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 698.76 g/mol, XLogP of 11.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-diphenylphosphorylphenyl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118634592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).