9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene

C59H80O2 — CID 161408851

IUPAC9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene
SMILESCCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(C)ccc3-c3ccc(C)cc32)cc1.CCCCCCc1cc(C)c(CCCCCC)cc1C
InChIInChI=1S/C39H46O2.C20H34/c1-5-7-9-11-25-40-33-19-15-31(16-20-33)39(32-17-21-34(22-18-32)41-26-12-10-8-6-2)37-27-29(3)13-23-35(37)36-24-14-30(4)28-38(36)39;1-5-7-9-11-13-19-15-18(4)20(16-17(19)3)14-12-10-8-6-2/h13-24,27-28H,5-12,25-26H2,1-4H3;15-16H,5-14H2,1-4H3
InChIKeyVVFANBVZYWVTRK-UHFFFAOYSA-N
MW821.29 g/mol
LogP17.13
Rot. Bonds24

About 9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene

9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene (PubChem CID 161408851) has the molecular formula C59H80O2 and a molecular weight of 821.29 g/mol. Its IUPAC name is 9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene.

Molecular Properties

Compound Name9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene
PubChem CID161408851
Molecular FormulaC59H80O2
Molecular Weight821.29 g/mol
Exact Mass820.62
IUPAC Name9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene
SMILESCCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(C)ccc3-c3ccc(C)cc32)cc1.CCCCCCc1cc(C)c(CCCCCC)cc1C
InChIInChI=1S/C39H46O2.C20H34/c1-5-7-9-11-25-40-33-19-15-31(16-20-33)39(32-17-21-34(22-18-32)41-26-12-10-8-6-2)37-27-29(3)13-23-35(37)36-24-14-30(4)28-38(36)39;1-5-7-9-11-13-19-15-18(4)20(16-17(19)3)14-12-10-8-6-2/h13-24,27-28H,5-12,25-26H2,1-4H3;15-16H,5-14H2,1-4H3
InChIKeyVVFANBVZYWVTRK-UHFFFAOYSA-N
XLogP17.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.29
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-bis[4-(2-ethoxyethoxy)phenyl]-2-methyl-7-(4-methyl-2,5-dioctylphenyl)fluorene
CID 59821626
1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
CID 159632047
9-(4-hexoxyphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene;[4-[9-(4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]phenyl]methanol
CID 123691695
9,9-bis(3-butyl-4-methylphenyl)-2,7-dimethylfluorene
CID 123676884
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2,7-dimethylfluoren-9-yl]phenoxy]ethanol
CID 171457364
2-N,7-N-bis(4-butoxyphenyl)-2-N,7-N,9,9-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 161284315
4-[2-methyl-7-[7-methyl-10-(4-octoxyphenyl)phenoxazin-3-yl]-9-(4-octoxyphenyl)fluoren-9-yl]phenol
CID 58274115
4-[2,7-dibromo-9-(4-octoxyphenyl)fluoren-9-yl]benzaldehyde
CID 102308472
9-(4-hexa-1,3,5-triynoxyphenyl)-2-[9-(4-hexa-1,3,5-triynoxyphenyl)-9-(4-hexoxyphenyl)-5-methylfluoren-2-yl]-9-(4-hexoxyphenyl)-7-methylfluorene;molecular hydrogen
CID 157077120
9,9-bis(3,5-dibutyl-4-fluorophenyl)-2,7-dimethylfluorene
CID 71142885
3,8-dibromo-6-(4-methylphenyl)-6-(4-octoxyphenyl)benzo[c]chromene
CID 59561084
4-butyl-9,9-bis(3,4-dimethylphenyl)-2,7-dimethylfluorene
CID 158300684

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene?
The IUPAC name of 9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene (CID 161408851) is 9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene.
What is the SMILES notation for 9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene?
The canonical SMILES for 9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene is CCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(C)ccc3-c3ccc(C)cc32)cc1.CCCCCCc1cc(C)c(CCCCCC)cc1C.
What is the InChIKey of 9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene?
The InChIKey is VVFANBVZYWVTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O2.C20H34/c1-5-7-9-11-25-40-33-19-15-31(16-20-33)39(32-17-21-34(22-18-32)41-26-12-10-8-6-2)37-27-29(3)13-23-35(37)36-24-14-30(4)28-38(36)39;1-5-7-9-11-13-19-15-18(4)20(16-17(19)3)14-12-10-8-6-2/h13-24,27-28H,5-12,25-26H2,1-4H3;15-16H,5-14H2,1-4H3.
What are the key properties of 9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene?
9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene has a molecular weight of 821.29 g/mol, XLogP of 17.13, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene is sourced from PubChem (CID 161408851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).