[(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane

C41H38OP2 — CID 143210396

IUPAC[(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane
SMILESC=C/C=C\C(=C1/CCCCCc2cccc(P(c3ccccc3)c3ccccc3)c2O1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H38OP2/c1-2-3-31-39(43(34-22-10-5-11-23-34)35-24-12-6-13-25-35)38-30-18-4-9-20-33-21-19-32-40(41(33)42-38)44(36-26-14-7-15-27-36)37-28-16-8-17-29-37/h2-3,5-8,10-17,19,21-29,31-32H,1,4,9,18,20,30H2/b31-3-,39-38-
InChIKeyISTNSOOLIBQOIO-HJRAWNAXSA-N
MW608.70 g/mol
LogP9.03
Rot. Bonds8

About [(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane

[(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane (PubChem CID 143210396) has the molecular formula C41H38OP2 and a molecular weight of 608.70 g/mol. Its IUPAC name is [(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane
PubChem CID143210396
Molecular FormulaC41H38OP2
Molecular Weight608.70 g/mol
Exact Mass608.24
IUPAC Name[(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane
SMILESC=C/C=C\C(=C1/CCCCCc2cccc(P(c3ccccc3)c3ccccc3)c2O1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H38OP2/c1-2-3-31-39(43(34-22-10-5-11-23-34)35-24-12-6-13-25-35)38-30-18-4-9-20-33-21-19-32-40(41(33)42-38)44(36-26-14-7-15-27-36)37-28-16-8-17-29-37/h2-3,5-8,10-17,19,21-29,31-32H,1,4,9,18,20,30H2/b31-3-,39-38-
InChIKeyISTNSOOLIBQOIO-HJRAWNAXSA-N
XLogP9.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(19-diphenylphosphanyl-3-tricyclo[13.4.0.02,7]nonadeca-1(15),2(7),3,5,16,18-hexaenyl)-diphenylphosphane
CID 134992058
(20-diphenylphosphanyl-3-tricyclo[14.4.0.02,7]icosa-1(16),2(7),3,5,17,19-hexaenyl)-diphenylphosphane
CID 134992051
(10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium
CID 89282822
tris(3,4-dihydro-2H-chromen-8-yl)phosphane
CID 87299813
(5-diphenylphosphanyl-1-methyl-9H-xanthen-4-yl)-diphenylphosphane
CID 141077490
(5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane
CID 87058834
(6-diphenylphosphanyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-10-yl)-diphenylphosphane
CID 11039191
[(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane
CID 155148911
(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;9H-xanthene
CID 88764905
(2-diphenylphosphanylphenyl)-diphenylphosphane;titanium
CID 174974517
bis([1-[2-bis(3-methylphenyl)phosphanyl-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-bis(3-methylphenyl)phosphane);[1-(2-diphenylphosphanyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphane
CID 158761119
cyclopentane;iodorhenium;nitroxyl anion;triphenylphosphane
CID 23229398

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane?
The IUPAC name of [(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane (CID 143210396) is [(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane.
What is the SMILES notation for [(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane?
The canonical SMILES for [(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane is C=C/C=C\C(=C1/CCCCCc2cccc(P(c3ccccc3)c3ccccc3)c2O1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane?
The InChIKey is ISTNSOOLIBQOIO-HJRAWNAXSA-N. The full InChI is InChI=1S/C41H38OP2/c1-2-3-31-39(43(34-22-10-5-11-23-34)35-24-12-6-13-25-35)38-30-18-4-9-20-33-21-19-32-40(41(33)42-38)44(36-26-14-7-15-27-36)37-28-16-8-17-29-37/h2-3,5-8,10-17,19,21-29,31-32H,1,4,9,18,20,30H2/b31-3-,39-38-.
What are the key properties of [(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane?
[(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane has a molecular weight of 608.70 g/mol, XLogP of 9.03, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane is sourced from PubChem (CID 143210396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).