1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene

C63H88 — CID 159632047

IUPAC1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc(C)ccc3-c3ccc(C)cc32)cc1.CCCCCCc1cc(C)c(CCCCCC)cc1C
InChIInChI=1S/C43H54.C20H34/c1-5-7-9-11-13-15-17-35-21-25-37(26-22-35)43(38-27-23-36(24-28-38)18-16-14-12-10-8-6-2)41-31-33(3)19-29-39(41)40-30-20-34(4)32-42(40)43;1-5-7-9-11-13-19-15-18(4)20(16-17(19)3)14-12-10-8-6-2/h19-32H,5-18H2,1-4H3;15-16H,5-14H2,1-4H3
InChIKeyMPGCZUOCNJZBDM-UHFFFAOYSA-N
MW845.40 g/mol
LogP19.02
Rot. Bonds26

About 1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene

1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene (PubChem CID 159632047) has the molecular formula C63H88 and a molecular weight of 845.40 g/mol. Its IUPAC name is 1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene.

Molecular Properties

Compound Name1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
PubChem CID159632047
Molecular FormulaC63H88
Molecular Weight845.40 g/mol
Exact Mass844.69
IUPAC Name1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc(C)ccc3-c3ccc(C)cc32)cc1.CCCCCCc1cc(C)c(CCCCCC)cc1C
InChIInChI=1S/C43H54.C20H34/c1-5-7-9-11-13-15-17-35-21-25-37(26-22-35)43(38-27-23-36(24-28-38)18-16-14-12-10-8-6-2)41-31-33(3)19-29-39(41)40-30-20-34(4)32-42(40)43;1-5-7-9-11-13-19-15-18(4)20(16-17(19)3)14-12-10-8-6-2/h19-32H,5-18H2,1-4H3;15-16H,5-14H2,1-4H3
InChIKeyMPGCZUOCNJZBDM-UHFFFAOYSA-N
XLogP19.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.40
LogP ≤ 519.02
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

9,9-bis(4-hexoxyphenyl)-2,7-dimethylfluorene;1,4-dihexyl-2,5-dimethylbenzene
CID 161408851
9,9-bis(3-butyl-4-methylphenyl)-2,7-dimethylfluorene
CID 123676884
7,7-bis(4-hexylphenyl)-5,9-dimethylbenzo[c]fluorene
CID 140661825
11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene
CID 140661819
9,9-bis(3-hexylphenyl)-2,7-dimethylfluorene;9,9-bis(4-hexylphenyl)-2,7-dimethylfluorene;2,7-dimethyl-9,9-dioctylfluorene
CID 158736272
2,4-bis(4-tert-butylphenyl)-6-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-1,3,5-triazine
CID 58412099
2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 91342827
9,9-bis[4-(2-ethoxyethoxy)phenyl]-2-methyl-7-(4-methyl-2,5-dioctylphenyl)fluorene
CID 59821626
4-tert-butyl-N-[4-[4-[N-(4-tert-butyl-2,6-dimethylphenyl)-4-[7-methyl-9,9-bis(4-octylphenyl)fluoren-2-yl]anilino]phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline
CID 88862267
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-2,6-dimethylaniline
CID 140553755
4-(4-tert-butylphenyl)-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-N-[4-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenyl]aniline
CID 58556150
4-tert-butyl-N-[4-[4-[4-[4-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]anilino]phenyl]phenyl]-N-(4-tert-butylphenyl)-2,6-dimethylaniline
CID 140553747

Frequently Asked Questions

What is the IUPAC name of 1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene?
The IUPAC name of 1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene (CID 159632047) is 1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene.
What is the SMILES notation for 1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene?
The canonical SMILES for 1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene is CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3cc(C)ccc3-c3ccc(C)cc32)cc1.CCCCCCc1cc(C)c(CCCCCC)cc1C.
What is the InChIKey of 1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene?
The InChIKey is MPGCZUOCNJZBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54.C20H34/c1-5-7-9-11-13-15-17-35-21-25-37(26-22-35)43(38-27-23-36(24-28-38)18-16-14-12-10-8-6-2)41-31-33(3)19-29-39(41)40-30-20-34(4)32-42(40)43;1-5-7-9-11-13-19-15-18(4)20(16-17(19)3)14-12-10-8-6-2/h19-32H,5-18H2,1-4H3;15-16H,5-14H2,1-4H3.
What are the key properties of 1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene?
1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene has a molecular weight of 845.40 g/mol, XLogP of 19.02, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene is sourced from PubChem (CID 159632047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).