ditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane

C23H32N4P2 — CID 162207700

IUPACditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane
SMILESCC(C)(C)P(CC1=C(C(P)(c2ncccn2)c2ncccn2)CC=C1)C(C)(C)C
InChIInChI=1S/C23H32N4P2/c1-21(2,3)29(22(4,5)6)16-17-10-7-11-18(17)23(28,19-24-12-8-13-25-19)20-26-14-9-15-27-20/h7-10,12-15H,11,16,28H2,1-6H3
InChIKeySVASRLASIQRIBK-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.72
Rot. Bonds5

About ditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane

ditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane (PubChem CID 162207700) has the molecular formula C23H32N4P2 and a molecular weight of 426.49 g/mol. Its IUPAC name is ditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane
PubChem CID162207700
Molecular FormulaC23H32N4P2
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Nameditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane
SMILESCC(C)(C)P(CC1=C(C(P)(c2ncccn2)c2ncccn2)CC=C1)C(C)(C)C
InChIInChI=1S/C23H32N4P2/c1-21(2,3)29(22(4,5)6)16-17-10-7-11-18(17)23(28,19-24-12-8-13-25-19)20-26-14-9-15-27-20/h7-10,12-15H,11,16,28H2,1-6H3
InChIKeySVASRLASIQRIBK-UHFFFAOYSA-N
XLogP5.72
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane?
The IUPAC name of ditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane (CID 162207700) is ditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane.
What is the SMILES notation for ditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane?
The canonical SMILES for ditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane is CC(C)(C)P(CC1=C(C(P)(c2ncccn2)c2ncccn2)CC=C1)C(C)(C)C.
What is the InChIKey of ditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane?
The InChIKey is SVASRLASIQRIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4P2/c1-21(2,3)29(22(4,5)6)16-17-10-7-11-18(17)23(28,19-24-12-8-13-25-19)20-26-14-9-15-27-20/h7-10,12-15H,11,16,28H2,1-6H3.
What are the key properties of ditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane?
ditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane has a molecular weight of 426.49 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[[2-[phosphanyl-di(pyrimidin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane is sourced from PubChem (CID 162207700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).