[1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane

C31H46N4P2 — CID 157123584

IUPAC[1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
SMILESPCC1C2CC3CC(C2)CC1(C1=CC(=C2C=CC=CC2)C=C1C(P)(C1NCCCN1)C1NCCCN1)C3
InChIInChI=1S/C31H46N4P2/c36-19-27-24-13-20-12-21(14-24)18-30(27,17-20)25-15-23(22-6-2-1-3-7-22)16-26(25)31(37,28-32-8-4-9-33-28)29-34-10-5-11-35-29/h1-3,6,15-16,20-21,24,27-29,32-35H,4-5,7-14,17-19,36-37H2
InChIKeyKALDELWLSIYTPF-UHFFFAOYSA-N
MW536.69 g/mol
LogP4.41
Rot. Bonds5

About [1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane

[1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane (PubChem CID 157123584) has the molecular formula C31H46N4P2 and a molecular weight of 536.69 g/mol. Its IUPAC name is [1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane.

Molecular Properties

Compound Name[1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
PubChem CID157123584
Molecular FormulaC31H46N4P2
Molecular Weight536.69 g/mol
Exact Mass536.32
IUPAC Name[1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
SMILESPCC1C2CC3CC(C2)CC1(C1=CC(=C2C=CC=CC2)C=C1C(P)(C1NCCCN1)C1NCCCN1)C3
InChIInChI=1S/C31H46N4P2/c36-19-27-24-13-20-12-21(14-24)18-30(27,17-20)25-15-23(22-6-2-1-3-7-22)16-26(25)31(37,28-32-8-4-9-33-28)29-34-10-5-11-35-29/h1-3,6,15-16,20-21,24,27-29,32-35H,4-5,7-14,17-19,36-37H2
InChIKeyKALDELWLSIYTPF-UHFFFAOYSA-N
XLogP4.41
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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
[1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
CID 158140545
[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-[phosphanyl-di(pyrazin-2-yl)methyl]-4-trimethylsilylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
CID 157451346
[1-[4-tert-butyl-2-[phosphanyl(dipyridin-2-yl)methyl]phenyl]-2-adamantyl]methylphosphane
CID 87343545
bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667851
bis(2-methylphenyl)-[[5-(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl]phosphane
CID 87241816
[1-[4,5-diphenyl-2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane
CID 158941198
[4,5-bis(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl-dipyridin-2-ylphosphane
CID 87343471
(21E)-21-cyclohexa-2,4-dien-1-ylidene-23-methylidene-2,11,20,22,24,32,33,34-octazaheptacyclo[23.6.1.13,10.112,19.04,9.013,18.026,31]tetratriacontane
CID 175633869
cyclopenta-1,3-diene;iron(2+);[1-[2-[phosphanyl-bis(1H-pyrrol-3-yl)methyl]-4,5-bis(trimethylsilyl)cyclopenta-1,3-dien-1-yl]-2-adamantyl]methylphosphane
CID 158924895
2-(1-adamantyl)butan-2-ylphosphane
CID 166806637

Frequently Asked Questions

What is the IUPAC name of [1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane?
The IUPAC name of [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) is [1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane.
What is the SMILES notation for [1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane?
The canonical SMILES for [1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane is PCC1C2CC3CC(C2)CC1(C1=CC(=C2C=CC=CC2)C=C1C(P)(C1NCCCN1)C1NCCCN1)C3.
What is the InChIKey of [1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane?
The InChIKey is KALDELWLSIYTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4P2/c36-19-27-24-13-20-12-21(14-24)18-30(27,17-20)25-15-23(22-6-2-1-3-7-22)16-26(25)31(37,28-32-8-4-9-33-28)29-34-10-5-11-35-29/h1-3,6,15-16,20-21,24,27-29,32-35H,4-5,7-14,17-19,36-37H2.
What are the key properties of [1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane?
[1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane has a molecular weight of 536.69 g/mol, XLogP of 4.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-3-cyclohexa-2,4-dien-1-ylidenecyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane is sourced from PubChem (CID 157123584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).