3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile

C31H25N — CID 161443765

IUPAC3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile
SMILESC=C(CC#N)c1cccc2c1-c1ccccc1C2(c1ccccc1C)c1ccccc1C
InChIInChI=1S/C31H25N/c1-21(19-20-32)24-14-10-18-29-30(24)25-13-6-9-17-28(25)31(29,26-15-7-4-11-22(26)2)27-16-8-5-12-23(27)3/h4-18H,1,19H2,2-3H3
InChIKeyFFZCUBRLXXQLSM-UHFFFAOYSA-N
MW411.55 g/mol
LogP7.59
Rot. Bonds4

About 3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile

3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile (PubChem CID 161443765) has the molecular formula C31H25N and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile.

Molecular Properties

Compound Name3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile
PubChem CID161443765
Molecular FormulaC31H25N
Molecular Weight411.55 g/mol
Exact Mass411.20
IUPAC Name3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile
SMILESC=C(CC#N)c1cccc2c1-c1ccccc1C2(c1ccccc1C)c1ccccc1C
InChIInChI=1S/C31H25N/c1-21(19-20-32)24-14-10-18-29-30(24)25-13-6-9-17-28(25)31(29,26-15-7-4-11-22(26)2)27-16-8-5-12-23(27)3/h4-18H,1,19H2,2-3H3
InChIKeyFFZCUBRLXXQLSM-UHFFFAOYSA-N
XLogP7.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4'-methyl-9,9'-spirobi[fluorene]
CID 91359179
bis(9,9'-spirobi[fluorene]-4'-yl)methanone
CID 90059622
4-(3-methylpent-2-en-2-yl)-9-(2-methylphenyl)-9-phenylfluorene
CID 145306340
2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])
CID 158761183
3,4'-dimethyl-9,9'-spirobi[fluorene]
CID 145204038
4-methyl-9-(2-methylphenyl)-9-phenylfluorene
CID 145360950
4',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504465
1-[2,5-dimethyl-4-[N-methyl-C-(9,9'-spirobi[fluorene]-2-yl)carbonimidoyl]phenyl]-N-methyl-1-(9,9'-spirobi[fluorene]-2-yl)methanimine;1-[4-[C-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-N-methylcarbonimidoyl]phenyl]-N-methyl-1-(9,9'-spirobi[fluorene]-2-yl)methanimine;1-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)-N-methyl-1-(9,9'-spirobi[fluorene]-2-yl)methanimine;N-methyl-1,1-bis(2-methyl-9,9'-spirobi[fluorene]-2'-yl)methanimine;N-methyl-1-[4-[N-methyl-C-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)carbonimidoyl]phenyl]-1-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)methanimine
CID 159118182
4-methyl-3-(2-methylphenyl)-9,9'-spirobi[fluorene]
CID 144864353
4-bromo-4'-methyl-9,9'-spirobi[fluorene]
CID 123165749
4'-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 140792308
9',17'-dimethylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8,10,12,16,18-nonaene]
CID 160896143

Frequently Asked Questions

What is the IUPAC name of 3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile?
The IUPAC name of 3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile (CID 161443765) is 3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile.
What is the SMILES notation for 3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile?
The canonical SMILES for 3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile is C=C(CC#N)c1cccc2c1-c1ccccc1C2(c1ccccc1C)c1ccccc1C.
What is the InChIKey of 3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile?
The InChIKey is FFZCUBRLXXQLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N/c1-21(19-20-32)24-14-10-18-29-30(24)25-13-6-9-17-28(25)31(29,26-15-7-4-11-22(26)2)27-16-8-5-12-23(27)3/h4-18H,1,19H2,2-3H3.
What are the key properties of 3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile?
3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile has a molecular weight of 411.55 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile is sourced from PubChem (CID 161443765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).