13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C21H15O2PSe — CID 122363158

IUPAC13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCP1(=[Se])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C21H15O2PSe/c1-24(25)22-18-12-10-14-6-2-4-8-16(14)20(18)21-17-9-5-3-7-15(17)11-13-19(21)23-24/h2-13H,1H3
InChIKeyQHGZAPHPLPWCRU-UHFFFAOYSA-N
MW409.28 g/mol
LogP5.99
Rot. Bonds

About 13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 122363158) has the molecular formula C21H15O2PSe and a molecular weight of 409.28 g/mol. Its IUPAC name is 13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID122363158
Molecular FormulaC21H15O2PSe
Molecular Weight409.28 g/mol
Exact Mass410.00
IUPAC Name13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCP1(=[Se])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C21H15O2PSe/c1-24(25)22-18-12-10-14-6-2-4-8-16(14)20(18)21-17-9-5-3-7-15(17)11-13-19(21)23-24/h2-13H,1H3
InChIKeyQHGZAPHPLPWCRU-UHFFFAOYSA-N
XLogP5.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.28
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

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Related Compounds

silver 13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 71623628
sodium 13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 23673335
Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin, 4-hydroxy-, 4-oxide,(11bS)-
CID 134129656
13-[(Z)-but-2-enyl]-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 10524183
13-methyl-12,14-dioxa-13-gallapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134906119
13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 101459052
hydron;13,13'-spirobi[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 134904349
13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 11431466
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961
13,13-ditert-butyl-12,14-dioxa-13-silapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 86213074
13-imino-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene;hydrochloride
CID 175713549
25,26-ditert-butyl-2,23-dioxa-25,26-diaza-1λ5,24-diphosphahexacyclo[22.1.1.03,12.06,11.013,22.014,19]hexacosa-3(12),4,6,8,10,13(22),14,16,18,20-decaene 1-oxide
CID 139179483

Frequently Asked Questions

What is the IUPAC name of 13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 122363158) is 13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is CP1(=[Se])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.
What is the InChIKey of 13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is QHGZAPHPLPWCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15O2PSe/c1-24(25)22-18-12-10-14-6-2-4-8-16(14)20(18)21-17-9-5-3-7-15(17)11-13-19(21)23-24/h2-13H,1H3.
What are the key properties of 13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 409.28 g/mol, XLogP of 5.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 122363158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).