[1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane

C31H44N2P2 — CID 161373922

IUPAC[1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
SMILESPCC1C2CC3CC(C2)CC1(C1=CC(=C2C=CC=CC2)C=C1C(P)(C1CCNC1)C1CCNC1)C3
InChIInChI=1S/C31H44N2P2/c34-19-29-24-11-20-10-21(12-24)16-30(29,15-20)27-13-23(22-4-2-1-3-5-22)14-28(27)31(35,25-6-8-32-17-25)26-7-9-33-18-26/h1-4,13-14,20-21,24-26,29,32-33H,5-12,15-19,34-35H2
InChIKeyRGNQNSJBRMIAFT-UHFFFAOYSA-N
MW506.66 g/mol
LogP5.82
Rot. Bonds5

About [1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane

[1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane (PubChem CID 161373922) has the molecular formula C31H44N2P2 and a molecular weight of 506.66 g/mol. Its IUPAC name is [1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane.

Molecular Properties

Compound Name[1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
PubChem CID161373922
Molecular FormulaC31H44N2P2
Molecular Weight506.66 g/mol
Exact Mass506.30
IUPAC Name[1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
SMILESPCC1C2CC3CC(C2)CC1(C1=CC(=C2C=CC=CC2)C=C1C(P)(C1CCNC1)C1CCNC1)C3
InChIInChI=1S/C31H44N2P2/c34-19-29-24-11-20-10-21(12-24)16-30(29,15-20)27-13-23(22-4-2-1-3-5-22)14-28(27)31(35,25-6-8-32-17-25)26-7-9-33-18-26/h1-4,13-14,20-21,24-26,29,32-33H,5-12,15-19,34-35H2
InChIKeyRGNQNSJBRMIAFT-UHFFFAOYSA-N
XLogP5.82
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
CID 157123584
[1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(piperidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane;cyclopenta-1,3-diene;iron(2+)
CID 162049847
[1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
CID 158140545
[1-[2-[phosphanyl-di(pyrazin-2-yl)methyl]-4-trimethylsilylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
CID 157451346
[1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane
CID 158941198
ditert-butyl-[[2-[phosphanyl-di(pyrrolidin-3-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667800
bis(2-methylphenyl)-[[5-(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl]phosphane
CID 87241816
[4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane
CID 87343471
3-fluoro-N-methyl-3-pyrrolidin-3-ylbutan-1-amine
CID 105435897
1-(1-methylimidazol-2-yl)-1-pyrrolidin-3-ylethanol
CID 130787693
1-pyrrolidin-3-yl-1-(1,3-thiazol-4-yl)ethanol
CID 130871256
(3R)-3-(1,1-difluoroethyl)pyrrolidine
CID 154810011

Frequently Asked Questions

What is the IUPAC name of [1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane?
The IUPAC name of [1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane (CID 161373922) is [1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane.
What is the SMILES notation for [1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane?
The canonical SMILES for [1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane is PCC1C2CC3CC(C2)CC1(C1=CC(=C2C=CC=CC2)C=C1C(P)(C1CCNC1)C1CCNC1)C3.
What is the InChIKey of [1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane?
The InChIKey is RGNQNSJBRMIAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2P2/c34-19-29-24-11-20-10-21(12-24)16-30(29,15-20)27-13-23(22-4-2-1-3-5-22)14-28(27)31(35,25-6-8-32-17-25)26-7-9-33-18-26/h1-4,13-14,20-21,24-26,29,32-33H,5-12,15-19,34-35H2.
What are the key properties of [1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane?
[1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane has a molecular weight of 506.66 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-cyclohexa-2,4-dien-1-ylidene-5-[phosphanyl-di(pyrrolidin-3-yl)methyl]cyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane is sourced from PubChem (CID 161373922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).