6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene]

C31H24O — CID 118316397

IUPAC6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene]
SMILESCOc1ccc2c(c1)C1(C=C(c3ccccc3)c3ccc(C)cc31)C=C2c1ccccc1
InChIInChI=1S/C31H24O/c1-21-13-15-25-27(22-9-5-3-6-10-22)19-31(29(25)17-21)20-28(23-11-7-4-8-12-23)26-16-14-24(32-2)18-30(26)31/h3-20H,1-2H3
InChIKeyYUJDRAQPXPPVCH-UHFFFAOYSA-N
MW412.53 g/mol
LogP7.18
Rot. Bonds3

About 6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene]

6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene] (PubChem CID 118316397) has the molecular formula C31H24O and a molecular weight of 412.53 g/mol. Its IUPAC name is 6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene].

Molecular Properties

Compound Name6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene]
PubChem CID118316397
Molecular FormulaC31H24O
Molecular Weight412.53 g/mol
Exact Mass412.18
IUPAC Name6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene]
SMILESCOc1ccc2c(c1)C1(C=C(c3ccccc3)c3ccc(C)cc31)C=C2c1ccccc1
InChIInChI=1S/C31H24O/c1-21-13-15-25-27(22-9-5-3-6-10-22)19-31(29(25)17-21)20-28(23-11-7-4-8-12-23)26-16-14-24(32-2)18-30(26)31/h3-20H,1-2H3
InChIKeyYUJDRAQPXPPVCH-UHFFFAOYSA-N
XLogP7.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene]?
The IUPAC name of 6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene] (CID 118316397) is 6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene].
What is the SMILES notation for 6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene]?
The canonical SMILES for 6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene] is COc1ccc2c(c1)C1(C=C(c3ccccc3)c3ccc(C)cc31)C=C2c1ccccc1.
What is the InChIKey of 6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene]?
The InChIKey is YUJDRAQPXPPVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O/c1-21-13-15-25-27(22-9-5-3-6-10-22)19-31(29(25)17-21)20-28(23-11-7-4-8-12-23)26-16-14-24(32-2)18-30(26)31/h3-20H,1-2H3.
What are the key properties of 6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene]?
6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene] has a molecular weight of 412.53 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-methoxy-6-methyl-3,3'-diphenyl-1,1'-spirobi[indene] is sourced from PubChem (CID 118316397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).