methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole

C54H81N — CID 158208152

IUPACmethane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole
SMILESC.C.C.CCCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C51H69N.3CH4/c1-6-9-12-15-18-21-32-51(33-22-19-16-13-10-7-2)47-35-39(4)24-28-43(47)44-30-26-41(37-48(44)51)42-27-31-46-45-29-25-40(5)36-49(45)52(50(46)38-42)34-23-20-17-14-11-8-3;;;/h24-31,35-38H,6-23,32-34H2,1-5H3;3*1H4
InChIKeyGBSZTWSONWIDFJ-UHFFFAOYSA-N
MW744.25 g/mol
LogP18.11
Rot. Bonds22

About methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole

methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole (PubChem CID 158208152) has the molecular formula C54H81N and a molecular weight of 744.25 g/mol. Its IUPAC name is methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole.

Molecular Properties

Compound Namemethane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole
PubChem CID158208152
Molecular FormulaC54H81N
Molecular Weight744.25 g/mol
Exact Mass743.64
IUPAC Namemethane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole
SMILESC.C.C.CCCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C51H69N.3CH4/c1-6-9-12-15-18-21-32-51(33-22-19-16-13-10-7-2)47-35-39(4)24-28-43(47)44-30-26-41(37-48(44)51)42-27-31-46-45-29-25-40(5)36-49(45)52(50(46)38-42)34-23-20-17-14-11-8-3;;;/h24-31,35-38H,6-23,32-34H2,1-5H3;3*1H4
InChIKeyGBSZTWSONWIDFJ-UHFFFAOYSA-N
XLogP18.11
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.25
LogP ≤ 518.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
9,9-dihexyl-7-[2-methyl-7-[7-methyl-9-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]carbazol-2-yl]carbazol-9-yl]-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 134212481
2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
2-[7-[3-[10-[9,9-dioctyl-7-(2,3,3-trimethylbutan-2-yl)fluoren-2-yl]anthracen-9-yl]-3-ethyl-2-methylpentan-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-(2,3,3-trimethylbutan-2-yl)carbazole
CID 123341362
5,5,15,25,25-pentahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 102171788
9-butyl-2,7-dimethylcarbazole
CID 129212268
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene
CID 159194802
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
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308

Frequently Asked Questions

What is the IUPAC name of methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole?
The IUPAC name of methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole (CID 158208152) is methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole.
What is the SMILES notation for methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole?
The canonical SMILES for methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole is C.C.C.CCCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)cc21.
What is the InChIKey of methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole?
The InChIKey is GBSZTWSONWIDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69N.3CH4/c1-6-9-12-15-18-21-32-51(33-22-19-16-13-10-7-2)47-35-39(4)24-28-43(47)44-30-26-41(37-48(44)51)42-27-31-46-45-29-25-40(5)36-49(45)52(50(46)38-42)34-23-20-17-14-11-8-3;;;/h24-31,35-38H,6-23,32-34H2,1-5H3;3*1H4.
What are the key properties of methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole?
methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole has a molecular weight of 744.25 g/mol, XLogP of 18.11, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole is sourced from PubChem (CID 158208152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).