2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene

C50H68 — CID 58720499

IUPAC2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(C)cc4)c(CCCCCCC)c3)cc21
InChIInChI=1S/C50H68/c1-6-9-12-15-18-21-34-50(35-22-19-16-13-10-7-2)48-36-40(5)26-31-46(48)47-33-30-43(38-49(47)50)42-29-32-45(41-27-24-39(4)25-28-41)44(37-42)23-20-17-14-11-8-3/h24-33,36-38H,6-23,34-35H2,1-5H3
InChIKeyJLPAHLMDWFJUSK-UHFFFAOYSA-N
MW669.09 g/mol
LogP15.92
Rot. Bonds22

About 2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene

2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene (PubChem CID 58720499) has the molecular formula C50H68 and a molecular weight of 669.09 g/mol. Its IUPAC name is 2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene.

Molecular Properties

Compound Name2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
PubChem CID58720499
Molecular FormulaC50H68
Molecular Weight669.09 g/mol
Exact Mass668.53
IUPAC Name2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(C)cc4)c(CCCCCCC)c3)cc21
InChIInChI=1S/C50H68/c1-6-9-12-15-18-21-34-50(35-22-19-16-13-10-7-2)48-36-40(5)26-31-46(48)47-33-30-43(38-49(47)50)42-29-32-45(41-27-24-39(4)25-28-41)44(37-42)23-20-17-14-11-8-3/h24-33,36-38H,6-23,34-35H2,1-5H3
InChIKeyJLPAHLMDWFJUSK-UHFFFAOYSA-N
XLogP15.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.09
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene
CID 90148210
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
N'-[5-[9-[5-[bis[3-(dimethylamino)propyl]amino]pentyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]pentyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 121289267
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene
CID 159194802
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
9,9-bis[(4-ethenylphenyl)methyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 59687234
CID 173488082
CID 173488082
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375

Frequently Asked Questions

What is the IUPAC name of 2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene?
The IUPAC name of 2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene (CID 58720499) is 2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene.
What is the SMILES notation for 2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene?
The canonical SMILES for 2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(C)cc4)c(CCCCCCC)c3)cc21.
What is the InChIKey of 2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene?
The InChIKey is JLPAHLMDWFJUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68/c1-6-9-12-15-18-21-34-50(35-22-19-16-13-10-7-2)48-36-40(5)26-31-46(48)47-33-30-43(38-49(47)50)42-29-32-45(41-27-24-39(4)25-28-41)44(37-42)23-20-17-14-11-8-3/h24-33,36-38H,6-23,34-35H2,1-5H3.
What are the key properties of 2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene?
2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene has a molecular weight of 669.09 g/mol, XLogP of 15.92, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene is sourced from PubChem (CID 58720499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).