3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane

C27H24O2P2 — CID 70940260

IUPAC3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane
SMILESPCC#Cc1ccc2c3c(ccc2c1)OCCCOc1ccc2cc(CP)ccc2c1-3
InChIInChI=1S/C27H24O2P2/c30-14-1-3-18-4-8-22-20(15-18)6-10-24-26(22)27-23-9-5-19(17-31)16-21(23)7-11-25(27)29-13-2-12-28-24/h4-11,15-16H,2,12-14,17,30-31H2
InChIKeyRWLBCDGJRVGTGS-UHFFFAOYSA-N
MW442.44 g/mol
LogP6.42
Rot. Bonds1

About 3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane

3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane (PubChem CID 70940260) has the molecular formula C27H24O2P2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane.

Molecular Properties

Compound Name3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane
PubChem CID70940260
Molecular FormulaC27H24O2P2
Molecular Weight442.44 g/mol
Exact Mass442.13
IUPAC Name3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane
SMILESPCC#Cc1ccc2c3c(ccc2c1)OCCCOc1ccc2cc(CP)ccc2c1-3
InChIInChI=1S/C27H24O2P2/c30-14-1-3-18-4-8-22-20(15-18)6-10-24-26(22)27-23-9-5-19(17-31)16-21(23)7-11-25(27)29-13-2-12-28-24/h4-11,15-16H,2,12-14,17,30-31H2
InChIKeyRWLBCDGJRVGTGS-UHFFFAOYSA-N
XLogP6.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane?
The IUPAC name of 3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane (CID 70940260) is 3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane.
What is the SMILES notation for 3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane?
The canonical SMILES for 3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane is PCC#Cc1ccc2c3c(ccc2c1)OCCCOc1ccc2cc(CP)ccc2c1-3.
What is the InChIKey of 3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane?
The InChIKey is RWLBCDGJRVGTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O2P2/c30-14-1-3-18-4-8-22-20(15-18)6-10-24-26(22)27-23-9-5-19(17-31)16-21(23)7-11-25(27)29-13-2-12-28-24/h4-11,15-16H,2,12-14,17,30-31H2.
What are the key properties of 3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane?
3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane has a molecular weight of 442.44 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane is sourced from PubChem (CID 70940260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).