2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C49H32NO2P — CID 155246906

IUPAC2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2ccc(-c3c4c(cc5c(-c6ccccc6)nc6ccccc6c35)oc3ccccc34)cc2)c1
InChIInChI=1S/C49H32NO2P/c51-53(37-18-6-2-7-19-37,38-20-8-3-9-21-38)39-22-14-17-36(31-39)33-27-29-34(30-28-33)46-47-40-23-10-12-25-43(40)50-49(35-15-4-1-5-16-35)42(47)32-45-48(46)41-24-11-13-26-44(41)52-45/h1-32H
InChIKeyYHVBPAXDGWGABY-UHFFFAOYSA-N
MW697.77 g/mol
LogP11.93
Rot. Bonds6

About 2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 155246906) has the molecular formula C49H32NO2P and a molecular weight of 697.77 g/mol. Its IUPAC name is 2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID155246906
Molecular FormulaC49H32NO2P
Molecular Weight697.77 g/mol
Exact Mass697.22
IUPAC Name2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2ccc(-c3c4c(cc5c(-c6ccccc6)nc6ccccc6c35)oc3ccccc34)cc2)c1
InChIInChI=1S/C49H32NO2P/c51-53(37-18-6-2-7-19-37,38-20-8-3-9-21-38)39-22-14-17-36(31-39)33-27-29-34(30-28-33)46-47-40-23-10-12-25-43(40)50-49(35-15-4-1-5-16-35)42(47)32-45-48(46)41-24-11-13-26-44(41)52-45/h1-32H
InChIKeyYHVBPAXDGWGABY-UHFFFAOYSA-N
XLogP11.93
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.77
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-diphenylphosphorylphenyl)-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155246791
14-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 148805623
2-phenyl-14-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 153134734
2-phenyl-14-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155246770
14-(4-dibenzofuran-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155247040
14-phenyl-2-(4-triphenylen-2-ylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 149265203
14-phenyl-2-[4-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 147432841
2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155246240
14-(4-phenylphenyl)-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155247084
2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155246212
2-phenyl-14-[4-[3-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155246465
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155246237

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 155246906) is 2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2ccc(-c3c4c(cc5c(-c6ccccc6)nc6ccccc6c35)oc3ccccc34)cc2)c1.
What is the InChIKey of 2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is YHVBPAXDGWGABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32NO2P/c51-53(37-18-6-2-7-19-37,38-20-8-3-9-21-38)39-22-14-17-36(31-39)33-27-29-34(30-28-33)46-47-40-23-10-12-25-43(40)50-49(35-15-4-1-5-16-35)42(47)32-45-48(46)41-24-11-13-26-44(41)52-45/h1-32H.
What are the key properties of 2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 697.77 g/mol, XLogP of 11.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 155246906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).