1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde

C37H36O2 — CID 162484262

IUPAC1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde
SMILESCc1cc2c(c(C=O)c1-c1ccccc1)C1(CC2(C)C)CC(C)(C)c2cc(C)c(-c3ccccc3)c(C=O)c21
InChIInChI=1S/C37H36O2/c1-23-17-29-33(27(19-38)31(23)25-13-9-7-10-14-25)37(21-35(29,3)4)22-36(5,6)30-18-24(2)32(28(20-39)34(30)37)26-15-11-8-12-16-26/h7-20H,21-22H2,1-6H3
InChIKeyDOLPLFKNQCIBLR-UHFFFAOYSA-N
MW512.69 g/mol
LogP8.91
Rot. Bonds4

About 1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde

1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde (PubChem CID 162484262) has the molecular formula C37H36O2 and a molecular weight of 512.69 g/mol. Its IUPAC name is 1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde.

Molecular Properties

Compound Name1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde
PubChem CID162484262
Molecular FormulaC37H36O2
Molecular Weight512.69 g/mol
Exact Mass512.27
IUPAC Name1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde
SMILESCc1cc2c(c(C=O)c1-c1ccccc1)C1(CC2(C)C)CC(C)(C)c2cc(C)c(-c3ccccc3)c(C=O)c21
InChIInChI=1S/C37H36O2/c1-23-17-29-33(27(19-38)31(23)25-13-9-7-10-14-25)37(21-35(29,3)4)22-36(5,6)30-18-24(2)32(28(20-39)34(30)37)26-15-11-8-12-16-26/h7-20H,21-22H2,1-6H3
InChIKeyDOLPLFKNQCIBLR-UHFFFAOYSA-N
XLogP8.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde?
The IUPAC name of 1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde (CID 162484262) is 1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde.
What is the SMILES notation for 1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde?
The canonical SMILES for 1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde is Cc1cc2c(c(C=O)c1-c1ccccc1)C1(CC2(C)C)CC(C)(C)c2cc(C)c(-c3ccccc3)c(C=O)c21.
What is the InChIKey of 1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde?
The InChIKey is DOLPLFKNQCIBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O2/c1-23-17-29-33(27(19-38)31(23)25-13-9-7-10-14-25)37(21-35(29,3)4)22-36(5,6)30-18-24(2)32(28(20-39)34(30)37)26-15-11-8-12-16-26/h7-20H,21-22H2,1-6H3.
What are the key properties of 1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde?
1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde has a molecular weight of 512.69 g/mol, XLogP of 8.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde is sourced from PubChem (CID 162484262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).