5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene]

C49H58 — CID 171741799

About 5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene]

5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene] (PubChem CID 171741799) has the molecular formula C49H58 and a molecular weight of 647.00 g/mol. Its IUPAC name is 5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene].

Molecular Properties

• Compound Name: 5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene]
• PubChem CID: 171741799
• Molecular Formula: C49H58
• Molecular Weight: 647.00 g/mol
• Exact Mass: 646.45
• IUPAC Name: 5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene]
• SMILES: CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc(C3=CCc4cc(CC(C)C)ccc43)cc1-c1cc(C(C)(C)C)c3ccccc3c12
• InChI: InChI=1S/C49H58/c1-10-33(11-2)37-26-38(34(12-3)13-4)30-49(29-37)45-23-20-36(40-22-19-35-25-32(24-31(5)6)18-21-39(35)40)27-43(45)44-28-46(48(7,8)9)41-16-14-15-17-42(41)47(44)49/h14-18,20-23,25-29,31,33-34H,10-13,19,24,30H2,1-9H3
• InChIKey: SZWVGUMZFAJEHQ-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.00
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene]?

The IUPAC name of 5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene] (CID 171741799) is 5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene].

What is the SMILES notation for 5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene]?

The canonical SMILES for 5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene] is CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc(C3=CCc4cc(CC(C)C)ccc43)cc1-c1cc(C(C)(C)C)c3ccccc3c12.

What is the InChIKey of 5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene]?

The InChIKey is SZWVGUMZFAJEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58/c1-10-33(11-2)37-26-38(34(12-3)13-4)30-49(29-37)45-23-20-36(40-22-19-35-25-32(24-31(5)6)18-21-39(35)40)27-43(45)44-28-46(48(7,8)9)41-16-14-15-17-42(41)47(44)49/h14-18,20-23,25-29,31,33-34H,10-13,19,24,30H2,1-9H3.

What are the key properties of 5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene]?

5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene] has a molecular weight of 647.00 g/mol, XLogP of 13.72, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene] is sourced from PubChem (CID 171741799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).