2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene]

C77H56 — CID 140757122

IUPAC2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene]
SMILESCc1cccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc(-c7cccc(C)c7)cc6)ccc5-4)c4cc(-c5ccc(-c6cccc(C)c6)cc5)ccc4-c4ccc(-c5ccc(-c6cccc(C)c6)cc5)cc43)cc2)c1
InChIInChI=1S/C77H56/c1-49-9-5-13-61(41-49)53-17-25-57(26-18-53)65-33-37-69-70-38-34-66(58-27-19-54(20-28-58)62-14-6-10-50(2)42-62)46-74(70)77(73(69)45-65)75-47-67(59-29-21-55(22-30-59)63-15-7-11-51(3)43-63)35-39-71(75)72-40-36-68(48-76(72)77)60-31-23-56(24-32-60)64-16-8-12-52(4)44-64/h5-48H,1-4H3
InChIKeyOBPUVWJJSWLTHX-UHFFFAOYSA-N
MW981.29 g/mol
LogP20.60
Rot. Bonds8

About 2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene]

2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene] (PubChem CID 140757122) has the molecular formula C77H56 and a molecular weight of 981.29 g/mol. Its IUPAC name is 2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene]
PubChem CID140757122
Molecular FormulaC77H56
Molecular Weight981.29 g/mol
Exact Mass980.44
IUPAC Name2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene]
SMILESCc1cccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc(-c7cccc(C)c7)cc6)ccc5-4)c4cc(-c5ccc(-c6cccc(C)c6)cc5)ccc4-c4ccc(-c5ccc(-c6cccc(C)c6)cc5)cc43)cc2)c1
InChIInChI=1S/C77H56/c1-49-9-5-13-61(41-49)53-17-25-57(26-18-53)65-33-37-69-70-38-34-66(58-27-19-54(20-28-58)62-14-6-10-50(2)42-62)46-74(70)77(73(69)45-65)75-47-67(59-29-21-55(22-30-59)63-15-7-11-51(3)43-63)35-39-71(75)72-40-36-68(48-76(72)77)60-31-23-56(24-32-60)64-16-8-12-52(4)44-64/h5-48H,1-4H3
InChIKeyOBPUVWJJSWLTHX-UHFFFAOYSA-N
XLogP20.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.29
LogP ≤ 520.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,2',7,7'-tetrakis[4-(4-methylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140756930
2',7'-bis(4-methylphenyl)-2,7-diphenyl-9,9'-spirobi[fluorene];ethane
CID 91153599
2-methyl-9,9-diphenyl-7-(4-phenylphenyl)fluorene
CID 144950232
2-N'-[4-(3-methylphenyl)phenyl]-7-N'-phenyl-2-N'-(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 170019632
1,2-dimethyl-4-(4-methylphenyl)benzene;1,3-dimethyl-5-(3-methylphenyl)benzene;1,2-dimethyl-4-[4-(4-methylphenyl)phenyl]benzene;1,3-dimethyl-5-[4-[4-(4-methylphenyl)phenyl]phenyl]benzene;1-[4-[4-(3,5-dimethylphenyl)phenyl]phenyl]-3,5-dimethylbenzene;2'-methyl-7'-(4-methylphenyl)-9,9'-spirobi[fluorene];2,9,9-trimethyl-7-(4-methylphenyl)fluorene
CID 162047642
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
methane;1-methyl-3-(4-methylphenyl)benzene
CID 158328523
1-methyl-3-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892418
9-[4-(4-methylphenyl)phenyl]-9-phenyl-2,7-bis(4-phenylphenyl)fluorene
CID 58894820
9,9-dimethyl-2-(3-methylphenyl)fluorene;ethane;methane
CID 144583357
2,9,9-trimethyl-7-[3-(7,9,9-trimethylfluoren-2-yl)phenyl]fluorene
CID 58943521
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051

Frequently Asked Questions

What is the IUPAC name of 2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene]?
The IUPAC name of 2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene] (CID 140757122) is 2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene].
What is the SMILES notation for 2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene]?
The canonical SMILES for 2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene] is Cc1cccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc(-c7cccc(C)c7)cc6)ccc5-4)c4cc(-c5ccc(-c6cccc(C)c6)cc5)ccc4-c4ccc(-c5ccc(-c6cccc(C)c6)cc5)cc43)cc2)c1.
What is the InChIKey of 2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene]?
The InChIKey is OBPUVWJJSWLTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H56/c1-49-9-5-13-61(41-49)53-17-25-57(26-18-53)65-33-37-69-70-38-34-66(58-27-19-54(20-28-58)62-14-6-10-50(2)42-62)46-74(70)77(73(69)45-65)75-47-67(59-29-21-55(22-30-59)63-15-7-11-51(3)43-63)35-39-71(75)72-40-36-68(48-76(72)77)60-31-23-56(24-32-60)64-16-8-12-52(4)44-64/h5-48H,1-4H3.
What are the key properties of 2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene]?
2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene] has a molecular weight of 981.29 g/mol, XLogP of 20.60, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene] is sourced from PubChem (CID 140757122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).