ditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane

C39H62O2P2 — CID 127262821

IUPACditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane
SMILESCc1cc(P(C(C)(C)C)C(C)(C)C)c2c(c1)C(C)(C)CC1(CC(C)(C)c3cc(C)cc(P(C(C)(C)C)C(C)(C)C)c3O1)O2
InChIInChI=1S/C39H62O2P2/c1-25-19-27-31(29(21-25)42(33(3,4)5)34(6,7)8)40-39(23-37(27,15)16)24-38(17,18)28-20-26(2)22-30(32(28)41-39)43(35(9,10)11)36(12,13)14/h19-22H,23-24H2,1-18H3
InChIKeyCMAMANMTJLHCKR-UHFFFAOYSA-N
MW624.87 g/mol
LogP11.23
Rot. Bonds2

About ditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane

ditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane (PubChem CID 127262821) has the molecular formula C39H62O2P2 and a molecular weight of 624.87 g/mol. Its IUPAC name is ditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane.

Molecular Properties

Compound Nameditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane
PubChem CID127262821
Molecular FormulaC39H62O2P2
Molecular Weight624.87 g/mol
Exact Mass624.42
IUPAC Nameditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane
SMILESCc1cc(P(C(C)(C)C)C(C)(C)C)c2c(c1)C(C)(C)CC1(CC(C)(C)c3cc(C)cc(P(C(C)(C)C)C(C)(C)C)c3O1)O2
InChIInChI=1S/C39H62O2P2/c1-25-19-27-31(29(21-25)42(33(3,4)5)34(6,7)8)40-39(23-37(27,15)16)24-38(17,18)28-20-26(2)22-30(32(28)41-39)43(35(9,10)11)36(12,13)14/h19-22H,23-24H2,1-18H3
InChIKeyCMAMANMTJLHCKR-UHFFFAOYSA-N
XLogP11.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane?
The IUPAC name of ditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane (CID 127262821) is ditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane.
What is the SMILES notation for ditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane?
The canonical SMILES for ditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane is Cc1cc(P(C(C)(C)C)C(C)(C)C)c2c(c1)C(C)(C)CC1(CC(C)(C)c3cc(C)cc(P(C(C)(C)C)C(C)(C)C)c3O1)O2.
What is the InChIKey of ditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane?
The InChIKey is CMAMANMTJLHCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O2P2/c1-25-19-27-31(29(21-25)42(33(3,4)5)34(6,7)8)40-39(23-37(27,15)16)24-38(17,18)28-20-26(2)22-30(32(28)41-39)43(35(9,10)11)36(12,13)14/h19-22H,23-24H2,1-18H3.
What are the key properties of ditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane?
ditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane has a molecular weight of 624.87 g/mol, XLogP of 11.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane is sourced from PubChem (CID 127262821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).