2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane)

C45H56N2O3P2 — CID 142178132

IUPAC2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane)
SMILESCC.CCc1cc(C)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(C)c1O2.c1ccc(OPn2cccc2)cc1.c1ccc(OPn2cccc2)cc1
InChIInChI=1S/C23H30O.2C10H10NOP.C2H6/c1-9-16-10-14(2)20-18(12-16)23(7,8)19-13-17(22(4,5)6)11-15(3)21(19)24-20;2*1-2-6-10(7-3-1)12-13-11-8-4-5-9-11;1-2/h10-13H,9H2,1-8H3;2*1-9,13H;1-2H3
InChIKeyMIOISPXLZGTELF-UHFFFAOYSA-N
MW734.90 g/mol
LogP13.47
Rot. Bonds7

About 2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane)

2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane) (PubChem CID 142178132) has the molecular formula C45H56N2O3P2 and a molecular weight of 734.90 g/mol. Its IUPAC name is 2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane).

Molecular Properties

Compound Name2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane)
PubChem CID142178132
Molecular FormulaC45H56N2O3P2
Molecular Weight734.90 g/mol
Exact Mass734.38
IUPAC Name2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane)
SMILESCC.CCc1cc(C)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(C)c1O2.c1ccc(OPn2cccc2)cc1.c1ccc(OPn2cccc2)cc1
InChIInChI=1S/C23H30O.2C10H10NOP.C2H6/c1-9-16-10-14(2)20-18(12-16)23(7,8)19-13-17(22(4,5)6)11-15(3)21(19)24-20;2*1-2-6-10(7-3-1)12-13-11-8-4-5-9-11;1-2/h10-13H,9H2,1-8H3;2*1-9,13H;1-2H3
InChIKeyMIOISPXLZGTELF-UHFFFAOYSA-N
XLogP13.47
TPSA37.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane)?
The IUPAC name of 2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane) (CID 142178132) is 2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane).
What is the SMILES notation for 2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane)?
The canonical SMILES for 2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane) is CC.CCc1cc(C)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(C)c1O2.c1ccc(OPn2cccc2)cc1.c1ccc(OPn2cccc2)cc1.
What is the InChIKey of 2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane)?
The InChIKey is MIOISPXLZGTELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O.2C10H10NOP.C2H6/c1-9-16-10-14(2)20-18(12-16)23(7,8)19-13-17(22(4,5)6)11-15(3)21(19)24-20;2*1-2-6-10(7-3-1)12-13-11-8-4-5-9-11;1-2/h10-13H,9H2,1-8H3;2*1-9,13H;1-2H3.
What are the key properties of 2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane)?
2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane) has a molecular weight of 734.90 g/mol, XLogP of 13.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-ethyl-4,5,9,9-tetramethylxanthene;ethane;bis(phenoxy(pyrrol-1-yl)phosphane) is sourced from PubChem (CID 142178132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).