17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene

C45H33N2OP — CID 166584766

IUPAC17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
SMILESCP(C)(=O)c1ccc(-c2ccc(-c3cccc4c3nc(-c3ccccc3)c3ccc5c6ccccc6n(-c6ccccc6)c5c34)cc2)cc1
InChIInChI=1S/C45H33N2OP/c1-49(2,48)35-26-24-31(25-27-35)30-20-22-32(23-21-30)36-17-11-18-39-42-40(43(46-44(36)39)33-12-5-3-6-13-33)29-28-38-37-16-9-10-19-41(37)47(45(38)42)34-14-7-4-8-15-34/h3-29H,1-2H3
InChIKeyUELJMLORJXLLAG-UHFFFAOYSA-N
MW648.75 g/mol
LogP11.73
Rot. Bonds5

About 17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene

17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene (PubChem CID 166584766) has the molecular formula C45H33N2OP and a molecular weight of 648.75 g/mol. Its IUPAC name is 17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene.

Molecular Properties

Compound Name17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
PubChem CID166584766
Molecular FormulaC45H33N2OP
Molecular Weight648.75 g/mol
Exact Mass648.23
IUPAC Name17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
SMILESCP(C)(=O)c1ccc(-c2ccc(-c3cccc4c3nc(-c3ccccc3)c3ccc5c6ccccc6n(-c6ccccc6)c5c34)cc2)cc1
InChIInChI=1S/C45H33N2OP/c1-49(2,48)35-26-24-31(25-27-35)30-20-22-32(23-21-30)36-17-11-18-39-42-40(43(46-44(36)39)33-12-5-3-6-13-33)29-28-38-37-16-9-10-19-41(37)47(45(38)42)34-14-7-4-8-15-34/h3-29H,1-2H3
InChIKeyUELJMLORJXLLAG-UHFFFAOYSA-N
XLogP11.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 511.73
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'}

Analyze 17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene with MolForge

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Related Compounds

2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole
CID 163926167
14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123212
3-(3-diphenylphosphorylphenyl)-14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123835
6-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4-carbazol-9-ylphenyl)benzo[k]phenanthridine
CID 155249349
6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 164723914
4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 155249389
14-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123341
4-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549089
11,12-diphenylindolo[2,3-i]phenanthridine
CID 129122135
17-[4-[3,5-di(dibenzofuran-4-yl)phenyl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 163875371
17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 166584354
12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine
CID 129122894

Frequently Asked Questions

What is the IUPAC name of 17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The IUPAC name of 17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene (CID 166584766) is 17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene.
What is the SMILES notation for 17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The canonical SMILES for 17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene is CP(C)(=O)c1ccc(-c2ccc(-c3cccc4c3nc(-c3ccccc3)c3ccc5c6ccccc6n(-c6ccccc6)c5c34)cc2)cc1.
What is the InChIKey of 17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The InChIKey is UELJMLORJXLLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N2OP/c1-49(2,48)35-26-24-31(25-27-35)30-20-22-32(23-21-30)36-17-11-18-39-42-40(43(46-44(36)39)33-12-5-3-6-13-33)29-28-38-37-16-9-10-19-41(37)47(45(38)42)34-14-7-4-8-15-34/h3-29H,1-2H3.
What are the key properties of 17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene has a molecular weight of 648.75 g/mol, XLogP of 11.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-(4-dimethylphosphorylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 166584766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).