[2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane

C52H52P2S4 — CID 12981000

IUPAC[2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane
SMILESCCCCCCc1ccsc1-c1cc(P(c2ccccc2)c2ccccc2)c(-c2sc(-c3sccc3CCCCCC)cc2P(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C52H52P2S4/c1-3-5-7-13-23-39-33-35-55-49(39)47-37-45(53(41-25-15-9-16-26-41)42-27-17-10-18-28-42)51(57-47)52-46(54(43-29-19-11-20-30-43)44-31-21-12-22-32-44)38-48(58-52)50-40(34-36-56-50)24-14-8-6-4-2/h9-12,15-22,25-38H,3-8,13-14,23-24H2,1-2H3
InChIKeyCQQGWOFCLXLMJB-UHFFFAOYSA-N
MW867.20 g/mol
LogP14.70
Rot. Bonds19

About [2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane

[2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane (PubChem CID 12981000) has the molecular formula C52H52P2S4 and a molecular weight of 867.20 g/mol. Its IUPAC name is [2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane
PubChem CID12981000
Molecular FormulaC52H52P2S4
Molecular Weight867.20 g/mol
Exact Mass866.24
IUPAC Name[2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane
SMILESCCCCCCc1ccsc1-c1cc(P(c2ccccc2)c2ccccc2)c(-c2sc(-c3sccc3CCCCCC)cc2P(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C52H52P2S4/c1-3-5-7-13-23-39-33-35-55-49(39)47-37-45(53(41-25-15-9-16-26-41)42-27-17-10-18-28-42)51(57-47)52-46(54(43-29-19-11-20-30-43)44-31-21-12-22-32-44)38-48(58-52)50-40(34-36-56-50)24-14-8-6-4-2/h9-12,15-22,25-38H,3-8,13-14,23-24H2,1-2H3
InChIKeyCQQGWOFCLXLMJB-UHFFFAOYSA-N
XLogP14.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.20
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
3-hexadecyl-2-phenylthiophene
CID 101022658
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene
CID 10818171
3-octyl-2-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
CID 102479833
3-dodecyl-2-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-dodecylthiophen-2-yl)thiophene
CID 135005734
[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phosphonic acid
CID 59428860
(2-pentylphenyl)-diphenylphosphane
CID 22731138

Frequently Asked Questions

What is the IUPAC name of [2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane?
The IUPAC name of [2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane (CID 12981000) is [2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane.
What is the SMILES notation for [2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane?
The canonical SMILES for [2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane is CCCCCCc1ccsc1-c1cc(P(c2ccccc2)c2ccccc2)c(-c2sc(-c3sccc3CCCCCC)cc2P(c2ccccc2)c2ccccc2)s1.
What is the InChIKey of [2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane?
The InChIKey is CQQGWOFCLXLMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52P2S4/c1-3-5-7-13-23-39-33-35-55-49(39)47-37-45(53(41-25-15-9-16-26-41)42-27-17-10-18-28-42)51(57-47)52-46(54(43-29-19-11-20-30-43)44-31-21-12-22-32-44)38-48(58-52)50-40(34-36-56-50)24-14-8-6-4-2/h9-12,15-22,25-38H,3-8,13-14,23-24H2,1-2H3.
What are the key properties of [2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane?
[2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane has a molecular weight of 867.20 g/mol, XLogP of 14.70, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-diphenylphosphanyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]-diphenylphosphane is sourced from PubChem (CID 12981000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).