6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol

C25H30Cl2O2 — CID 19356823

IUPAC6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
SMILESCC1(C)CC2(CC(C)(C)c3cc(CCCl)c(O)cc32)c2cc(O)c(CCCl)cc21
InChIInChI=1S/C25H30Cl2O2/c1-23(2)13-25(19-11-21(28)15(5-7-26)9-17(19)23)14-24(3,4)18-10-16(6-8-27)22(29)12-20(18)25/h9-12,28-29H,5-8,13-14H2,1-4H3
InChIKeyRGNAYRLQOSGBBR-UHFFFAOYSA-N
MW433.42 g/mol
LogP6.31
Rot. Bonds4

About 6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol

6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol (PubChem CID 19356823) has the molecular formula C25H30Cl2O2 and a molecular weight of 433.42 g/mol. Its IUPAC name is 6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol.

Molecular Properties

Compound Name6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
PubChem CID19356823
Molecular FormulaC25H30Cl2O2
Molecular Weight433.42 g/mol
Exact Mass432.16
IUPAC Name6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
SMILESCC1(C)CC2(CC(C)(C)c3cc(CCCl)c(O)cc32)c2cc(O)c(CCCl)cc21
InChIInChI=1S/C25H30Cl2O2/c1-23(2)13-25(19-11-21(28)15(5-7-26)9-17(19)23)14-24(3,4)18-10-16(6-8-27)22(29)12-20(18)25/h9-12,28-29H,5-8,13-14H2,1-4H3
InChIKeyRGNAYRLQOSGBBR-UHFFFAOYSA-N
XLogP6.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol?
The IUPAC name of 6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol (CID 19356823) is 6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol.
What is the SMILES notation for 6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol?
The canonical SMILES for 6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol is CC1(C)CC2(CC(C)(C)c3cc(CCCl)c(O)cc32)c2cc(O)c(CCCl)cc21.
What is the InChIKey of 6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol?
The InChIKey is RGNAYRLQOSGBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2O2/c1-23(2)13-25(19-11-21(28)15(5-7-26)9-17(19)23)14-24(3,4)18-10-16(6-8-27)22(29)12-20(18)25/h9-12,28-29H,5-8,13-14H2,1-4H3.
What are the key properties of 6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol?
6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol has a molecular weight of 433.42 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6'-bis(2-chloroethyl)-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol is sourced from PubChem (CID 19356823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).