5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide

C54H31O3PS2 — CID 118219727

IUPAC5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide
SMILESO=P12c3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3Oc3cccc(c31)Oc1cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ccc12
InChIInChI=1S/C54H31O3PS2/c55-58-48-26-24-34(32-10-5-12-36(28-32)38-16-7-18-42-40-14-1-3-22-50(40)59-53(38)42)30-46(48)56-44-20-9-21-45(52(44)58)57-47-31-35(25-27-49(47)58)33-11-6-13-37(29-33)39-17-8-19-43-41-15-2-4-23-51(41)60-54(39)43/h1-31H
InChIKeyDDBWMVNYNRPPEG-UHFFFAOYSA-N
MW822.95 g/mol
LogP14.94
Rot. Bonds4

About 5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide

5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide (PubChem CID 118219727) has the molecular formula C54H31O3PS2 and a molecular weight of 822.95 g/mol. Its IUPAC name is 5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide.

Molecular Properties

Compound Name5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide
PubChem CID118219727
Molecular FormulaC54H31O3PS2
Molecular Weight822.95 g/mol
Exact Mass822.15
IUPAC Name5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide
SMILESO=P12c3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3Oc3cccc(c31)Oc1cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ccc12
InChIInChI=1S/C54H31O3PS2/c55-58-48-26-24-34(32-10-5-12-36(28-32)38-16-7-18-42-40-14-1-3-22-50(40)59-53(38)42)30-46(48)56-44-20-9-21-45(52(44)58)57-47-31-35(25-27-49(47)58)33-11-6-13-37(29-33)39-17-8-19-43-41-15-2-4-23-51(41)60-54(39)43/h1-31H
InChIKeyDDBWMVNYNRPPEG-UHFFFAOYSA-N
XLogP14.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.95
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-dibenzothiophen-4-ylphenyl)-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 118219789
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
15-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 177297908
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4-(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 123436413
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one
CID 177106363
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
3-(3-dibenzothiophen-4-yl-5-phenylphenyl)-9,9-dimethylxanthene
CID 177298575
10-(3-dibenzothiophen-4-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 126605227
1-(3-dibenzothiophen-4-yl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin
CID 129224080

Frequently Asked Questions

What is the IUPAC name of 5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide?
The IUPAC name of 5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide (CID 118219727) is 5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide.
What is the SMILES notation for 5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide?
The canonical SMILES for 5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide is O=P12c3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3Oc3cccc(c31)Oc1cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ccc12.
What is the InChIKey of 5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide?
The InChIKey is DDBWMVNYNRPPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31O3PS2/c55-58-48-26-24-34(32-10-5-12-36(28-32)38-16-7-18-42-40-14-1-3-22-50(40)59-53(38)42)30-46(48)56-44-20-9-21-45(52(44)58)57-47-31-35(25-27-49(47)58)33-11-6-13-37(29-33)39-17-8-19-43-41-15-2-4-23-51(41)60-54(39)43/h1-31H.
What are the key properties of 5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide?
5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide has a molecular weight of 822.95 g/mol, XLogP of 14.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-bis(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene 1-oxide is sourced from PubChem (CID 118219727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).