6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione

C35H48O2 — CID 171406250

IUPAC6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione
SMILESCC(C)(C)c1cc2c(cc1C(C)(C)C)C1(CCC2=O)CCC(=O)c2cc(C(C)(C)C)c(C(C)(C)C)cc21
InChIInChI=1S/C35H48O2/c1-31(2,3)25-17-21-23(19-27(25)33(7,8)9)35(15-13-29(21)36)16-14-30(37)22-18-26(32(4,5)6)28(20-24(22)35)34(10,11)12/h17-20H,13-16H2,1-12H3
InChIKeyXXKAJBMJNOSGFV-UHFFFAOYSA-N
MW500.77 g/mol
LogP9.12
Rot. Bonds

About 6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione

6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione (PubChem CID 171406250) has the molecular formula C35H48O2 and a molecular weight of 500.77 g/mol. Its IUPAC name is 6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione.

Molecular Properties

Compound Name6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione
PubChem CID171406250
Molecular FormulaC35H48O2
Molecular Weight500.77 g/mol
Exact Mass500.37
IUPAC Name6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione
SMILESCC(C)(C)c1cc2c(cc1C(C)(C)C)C1(CCC2=O)CCC(=O)c2cc(C(C)(C)C)c(C(C)(C)C)cc21
InChIInChI=1S/C35H48O2/c1-31(2,3)25-17-21-23(19-27(25)33(7,8)9)35(15-13-29(21)36)16-14-30(37)22-18-26(32(4,5)6)28(20-24(22)35)34(10,11)12/h17-20H,13-16H2,1-12H3
InChIKeyXXKAJBMJNOSGFV-UHFFFAOYSA-N
XLogP9.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione 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 6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione?
The IUPAC name of 6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione (CID 171406250) is 6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione.
What is the SMILES notation for 6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione?
The canonical SMILES for 6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione is CC(C)(C)c1cc2c(cc1C(C)(C)C)C1(CCC2=O)CCC(=O)c2cc(C(C)(C)C)c(C(C)(C)C)cc21.
What is the InChIKey of 6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione?
The InChIKey is XXKAJBMJNOSGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O2/c1-31(2,3)25-17-21-23(19-27(25)33(7,8)9)35(15-13-29(21)36)16-14-30(37)22-18-26(32(4,5)6)28(20-24(22)35)34(10,11)12/h17-20H,13-16H2,1-12H3.
What are the key properties of 6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione?
6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione has a molecular weight of 500.77 g/mol, XLogP of 9.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6',7,7'-tetratert-butyl-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione is sourced from PubChem (CID 171406250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).