16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane

C39H27P — CID 90471434

IUPAC16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane
SMILESC1=CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C2=c3c(c4ccccc4c4ccccc34)=CC2=C1
InChIInChI=1S/C39H27P/c1-4-16-29(17-5-1)40(30-18-6-2-7-19-30,31-20-8-3-9-21-31)37-26-14-15-28-27-36-34-24-11-10-22-32(34)33-23-12-13-25-35(33)39(36)38(28)37/h1-27H
InChIKeyPUOSWEKYARNZND-UHFFFAOYSA-N
MW526.62 g/mol
LogP6.60
Rot. Bonds3

About 16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane

16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane (PubChem CID 90471434) has the molecular formula C39H27P and a molecular weight of 526.62 g/mol. Its IUPAC name is 16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane.

Molecular Properties

Compound Name16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane
PubChem CID90471434
Molecular FormulaC39H27P
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Name16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane
SMILESC1=CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C2=c3c(c4ccccc4c4ccccc34)=CC2=C1
InChIInChI=1S/C39H27P/c1-4-16-29(17-5-1)40(30-18-6-2-7-19-30,31-20-8-3-9-21-31)37-26-14-15-28-27-36-34-24-11-10-22-32(34)33-23-12-13-25-35(33)39(36)38(28)37/h1-27H
InChIKeyPUOSWEKYARNZND-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane with MolForge

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Related Compounds

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CID 131728021
dichloromethane;tetrakis(triphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane)
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1H-cyclopenta[b]triphenylene
CID 87358942
palladium;phosphane;tetrakis(triphenylene)
CID 175547767
6-fluoro-5-methoxy-3-(triphenyl-λ5-phosphanylidene)cyclohex-5-ene-1,2,4-trione
CID 132604512
20-cyclohepta-2,4,6-trien-1-ylidenenonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene
CID 102259235
2-[3-(triphenyl-λ5-phosphanylidene)cyclopenta-1,4-dien-1-yl]ethene-1,1,2-tricarbonitrile
CID 139090481
cyclopenta-2,4-dien-1-ylidene-iodo-diphenyl-λ5-phosphane
CID 174339767
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CID 132604508

Frequently Asked Questions

What is the IUPAC name of 16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane?
The IUPAC name of 16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane (CID 90471434) is 16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane.
What is the SMILES notation for 16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane?
The canonical SMILES for 16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane is C1=CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C2=c3c(c4ccccc4c4ccccc34)=CC2=C1.
What is the InChIKey of 16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane?
The InChIKey is PUOSWEKYARNZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27P/c1-4-16-29(17-5-1)40(30-18-6-2-7-19-30,31-20-8-3-9-21-31)37-26-14-15-28-27-36-34-24-11-10-22-32(34)33-23-12-13-25-35(33)39(36)38(28)37/h1-27H.
What are the key properties of 16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane?
16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane has a molecular weight of 526.62 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaenylidene(triphenyl)-λ5-phosphane is sourced from PubChem (CID 90471434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).