11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C89H56N5OPS2 — CID 158930325

IUPAC11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2ccc(-c3nc4c5ccccc5ccc4c4c3sc3ccccc34)cc2)c1.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c7ccccc7ccc6c6c5sc5ccccc56)cc4)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C46H28N4S.C43H28NOPS/c1-2-10-35-32(9-1)23-24-37-43-36-11-3-4-14-42(36)51-46(43)44(50-45(35)37)33-21-19-30(20-22-33)29-15-17-31(18-16-29)34-27-40(38-12-5-7-25-47-38)49-41(28-34)39-13-6-8-26-48-39;45-46(33-14-3-1-4-15-33,34-16-5-2-6-17-34)35-18-11-13-32(28-35)29-22-24-31(25-23-29)41-43-40(37-20-9-10-21-39(37)47-43)38-27-26-30-12-7-8-19-36(30)42(38)44-41/h1-28H;1-28H
InChIKeyJIYWNSKJHITDMQ-UHFFFAOYSA-N
MW1306.57 g/mol
LogP23.01
Rot. Bonds10

About 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 158930325) has the molecular formula C89H56N5OPS2 and a molecular weight of 1306.57 g/mol. Its IUPAC name is 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
PubChem CID158930325
Molecular FormulaC89H56N5OPS2
Molecular Weight1306.57 g/mol
Exact Mass1305.37
IUPAC Name11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2ccc(-c3nc4c5ccccc5ccc4c4c3sc3ccccc34)cc2)c1.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c7ccccc7ccc6c6c5sc5ccccc56)cc4)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C46H28N4S.C43H28NOPS/c1-2-10-35-32(9-1)23-24-37-43-36-11-3-4-14-42(36)51-46(43)44(50-45(35)37)33-21-19-30(20-22-33)29-15-17-31(18-16-29)34-27-40(38-12-5-7-25-47-38)49-41(28-34)39-13-6-8-26-48-39;45-46(33-14-3-1-4-15-33,34-16-5-2-6-17-34)35-18-11-13-32(28-35)29-22-24-31(25-23-29)41-43-40(37-20-9-10-21-39(37)47-43)38-27-26-30-12-7-8-19-36(30)42(38)44-41/h1-28H;1-28H
InChIKeyJIYWNSKJHITDMQ-UHFFFAOYSA-N
XLogP23.01
TPSA81.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.57
LogP ≤ 523.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene with MolForge

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Related Compounds

11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 158573910
4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 159968449
3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 157078508
11-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 162703416
3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline
CID 162044722
12-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[4-(4-diphenylphosphorylphenyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 160888250
11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 162703326
6-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-naphthalen-1-ylbenzo[k]phenanthridine
CID 146802959
2-(4-diphenylphosphorylphenyl)-4-naphthalen-2-yl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[3-(4,6-diphenyl-2-pyridinyl)-5-phenylphenyl]-6-phenylquinoxaline;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine
CID 165010886
6-(3-diphenylphosphorylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 129134322
11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 162703615
2-dibenzothiophen-4-yl-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-phenylthieno[2,3-c]quinoline
CID 164716471

Frequently Asked Questions

What is the IUPAC name of 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The IUPAC name of 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 158930325) is 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.
What is the SMILES notation for 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The canonical SMILES for 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2ccc(-c3nc4c5ccccc5ccc4c4c3sc3ccccc34)cc2)c1.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c7ccccc7ccc6c6c5sc5ccccc56)cc4)cc3)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The InChIKey is JIYWNSKJHITDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S.C43H28NOPS/c1-2-10-35-32(9-1)23-24-37-43-36-11-3-4-14-42(36)51-46(43)44(50-45(35)37)33-21-19-30(20-22-33)29-15-17-31(18-16-29)34-27-40(38-12-5-7-25-47-38)49-41(28-34)39-13-6-8-26-48-39;45-46(33-14-3-1-4-15-33,34-16-5-2-6-17-34)35-18-11-13-32(28-35)29-22-24-31(25-23-29)41-43-40(37-20-9-10-21-39(37)47-43)38-27-26-30-12-7-8-19-36(30)42(38)44-41/h1-28H;1-28H.
What are the key properties of 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 1306.57 g/mol, XLogP of 23.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 158930325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).