2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])

C78H54 — CID 158761183

IUPAC2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])
SMILESCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Cc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21.Cc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/3C26H18/c2*1-17-9-8-16-24-25(17)20-12-4-7-15-23(20)26(24)21-13-5-2-10-18(21)19-11-3-6-14-22(19)26;1-17-14-15-21-20-10-4-7-13-24(20)26(25(21)16-17)22-11-5-2-8-18(22)19-9-3-6-12-23(19)26/h3*2-16H,1H3
InChIKeyIOROJNCHRCKOKC-UHFFFAOYSA-N
MW991.29 g/mol
LogP19.02
Rot. Bonds

About 2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])

2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene]) (PubChem CID 158761183) has the molecular formula C78H54 and a molecular weight of 991.29 g/mol. Its IUPAC name is 2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene]).

Molecular Properties

Compound Name2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])
PubChem CID158761183
Molecular FormulaC78H54
Molecular Weight991.29 g/mol
Exact Mass990.42
IUPAC Name2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])
SMILESCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Cc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21.Cc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/3C26H18/c2*1-17-9-8-16-24-25(17)20-12-4-7-15-23(20)26(24)21-13-5-2-10-18(21)19-11-3-6-14-22(19)26;1-17-14-15-21-20-10-4-7-13-24(20)26(25(21)16-17)22-11-5-2-8-18(22)19-9-3-6-12-23(19)26/h3*2-16H,1H3
InChIKeyIOROJNCHRCKOKC-UHFFFAOYSA-N
XLogP19.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.29
LogP ≤ 519.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])?
The IUPAC name of 2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene]) (CID 158761183) is 2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene]).
What is the SMILES notation for 2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])?
The canonical SMILES for 2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene]) is Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Cc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21.Cc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])?
The InChIKey is IOROJNCHRCKOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H18/c2*1-17-9-8-16-24-25(17)20-12-4-7-15-23(20)26(24)21-13-5-2-10-18(21)19-11-3-6-14-22(19)26;1-17-14-15-21-20-10-4-7-13-24(20)26(25(21)16-17)22-11-5-2-8-18(22)19-9-3-6-12-23(19)26/h3*2-16H,1H3.
What are the key properties of 2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])?
2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene]) has a molecular weight of 991.29 g/mol, XLogP of 19.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene]) is sourced from PubChem (CID 158761183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).