2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine

C41H60N2 — CID 91600710

IUPAC2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1\C(C)=CC=C(C)\C1=N/C.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21
InChIInChI=1S/C31H46.C10H14N2/c1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31;1-7-5-6-8(2)10(12-4)9(7)11-3/h17-20,23-24H,5-16,21-22H2,1-4H3;5-6H,1-4H3/b;11-9+,12-10+
InChIKeyDRMYLZPIBOCIHU-MXFBUFKSSA-N
MW580.95 g/mol
LogP12.11
Rot. Bonds14

About 2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine

2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 91600710) has the molecular formula C41H60N2 and a molecular weight of 580.95 g/mol. Its IUPAC name is 2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine
PubChem CID91600710
Molecular FormulaC41H60N2
Molecular Weight580.95 g/mol
Exact Mass580.48
IUPAC Name2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1\C(C)=CC=C(C)\C1=N/C.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21
InChIInChI=1S/C31H46.C10H14N2/c1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31;1-7-5-6-8(2)10(12-4)9(7)11-3/h17-20,23-24H,5-16,21-22H2,1-4H3;5-6H,1-4H3/b;11-9+,12-10+
InChIKeyDRMYLZPIBOCIHU-MXFBUFKSSA-N
XLogP12.11
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.95
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-ylidene]hydroxylamine
CID 45483835
N-(9h-fluoren-9-ylidene)-methanamine
CID 13445002
2,2'-(9,9-Dioctyl-9h-fluorene-2,7-diyl)diacetonitrile
CID 53428552
1-(9H-fluoren-2-yl)-2,2,2-trifluoro-N-methylethanimine
CID 57603502
1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine
CID 57603518
1-(9H-fluoren-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-imine
CID 57603532
1-(9H-fluoren-2-yl)-2,2,3,3,4,4,5,5-octafluoro-N-methylpentan-1-imine
CID 57603535
1-(9H-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-imine
CID 57603540
1-(9H-fluoren-3-yl)-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine
CID 59157184
1-(9H-fluoren-3-yl)-2,2,2-trifluoro-N-methylethanimine
CID 59157202
2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine
CID 59157227
1-[6,8-bis[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]-9H-fluoren-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine
CID 59157266

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine (CID 91600710) is 2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine is C/N=C1\C(C)=CC=C(C)\C1=N/C.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.
What is the InChIKey of 2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is DRMYLZPIBOCIHU-MXFBUFKSSA-N. The full InChI is InChI=1S/C31H46.C10H14N2/c1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31;1-7-5-6-8(2)10(12-4)9(7)11-3/h17-20,23-24H,5-16,21-22H2,1-4H3;5-6H,1-4H3/b;11-9+,12-10+.
What are the key properties of 2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine?
2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 580.95 g/mol, XLogP of 12.11, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-9,9-dioctylfluorene;1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 91600710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).