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

C36H21O2PS2 — CID 118219789

IUPAC5-(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
SMILESS=P12c3ccccc3Oc3cccc(c31)Oc1cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ccc12
InChIInChI=1S/C36H21O2PS2/c40-39-32-16-3-2-13-28(32)37-29-14-7-15-30(35(29)39)38-31-21-23(18-19-33(31)39)22-8-5-9-24(20-22)25-11-6-12-27-26-10-1-4-17-34(26)41-36(25)27/h1-21H
InChIKeyDOMOPLMVPLZZAQ-UHFFFAOYSA-N
MW580.67 g/mol
LogP9.36
Rot. Bonds2

About 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

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 (PubChem CID 118219789) has the molecular formula C36H21O2PS2 and a molecular weight of 580.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID118219789
Molecular FormulaC36H21O2PS2
Molecular Weight580.67 g/mol
Exact Mass580.07
IUPAC Name5-(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
SMILESS=P12c3ccccc3Oc3cccc(c31)Oc1cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ccc12
InChIInChI=1S/C36H21O2PS2/c40-39-32-16-3-2-13-28(32)37-29-14-7-15-30(35(29)39)38-31-21-23(18-19-33(31)39)22-8-5-9-24(20-22)25-11-6-12-27-26-10-1-4-17-34(26)41-36(25)27/h1-21H
InChIKeyDOMOPLMVPLZZAQ-UHFFFAOYSA-N
XLogP9.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is S=P12c3ccccc3Oc3cccc(c31)Oc1cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ccc12.
What is the InChIKey of 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?
The InChIKey is DOMOPLMVPLZZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21O2PS2/c40-39-32-16-3-2-13-28(32)37-29-14-7-15-30(35(29)39)38-31-21-23(18-19-33(31)39)22-8-5-9-24(20-22)25-11-6-12-27-26-10-1-4-17-34(26)41-36(25)27/h1-21H.
What are the key properties of 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?
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 has a molecular weight of 580.67 g/mol, XLogP of 9.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118219789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).