2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline

C61H57N — CID 167387288

IUPAC2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline
SMILESCCCCCCc1cc(CCCCCC)cc(-c2ccc3nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4c(c3c2)-c2ccccc2C4(C)C)c1
InChIInChI=1S/C61H57N/c1-5-7-9-11-21-40-35-41(22-12-10-8-6-2)37-44(36-40)42-32-34-56-50(38-42)57-49-26-16-17-27-51(49)60(3,4)58(57)59(62-56)43-31-33-48-47-25-15-20-30-54(47)61(55(48)39-43)52-28-18-13-23-45(52)46-24-14-19-29-53(46)61/h13-20,23-39H,5-12,21-22H2,1-4H3
InChIKeyXREGOIKSWKEADZ-UHFFFAOYSA-N
MW804.13 g/mol
LogP16.46
Rot. Bonds12

About 2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline

2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline (PubChem CID 167387288) has the molecular formula C61H57N and a molecular weight of 804.13 g/mol. Its IUPAC name is 2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline.

Molecular Properties

Compound Name2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline
PubChem CID167387288
Molecular FormulaC61H57N
Molecular Weight804.13 g/mol
Exact Mass803.45
IUPAC Name2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline
SMILESCCCCCCc1cc(CCCCCC)cc(-c2ccc3nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4c(c3c2)-c2ccccc2C4(C)C)c1
InChIInChI=1S/C61H57N/c1-5-7-9-11-21-40-35-41(22-12-10-8-6-2)37-44(36-40)42-32-34-56-50(38-42)57-49-26-16-17-27-51(49)60(3,4)58(57)59(62-56)43-31-33-48-47-25-15-20-30-54(47)61(55(48)39-43)52-28-18-13-23-45(52)46-24-14-19-29-53(46)61/h13-20,23-39H,5-12,21-22H2,1-4H3
InChIKeyXREGOIKSWKEADZ-UHFFFAOYSA-N
XLogP16.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.13
LogP ≤ 516.46
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-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium
CID 162471402
2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline
CID 161262973
2-(2',7'-dihexyl-9,9'-spirobi[fluorene]-2-yl)-10-hexyl-10-phenyl-5-[3-(3-phenylphenyl)phenyl]indeno[1,2-g]quinoline
CID 167387269
9-[4-[9,9-bis(4-hexylphenyl)-7-[4-[10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracene
CID 163597149
butane;5',18'-diphenylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene];ethane
CID 144772701
8,30-bis[9,9-dimethyl-7-(9,9'-spirobi[fluorene]-2-yl)fluoren-2-yl]-5,5,33,33-tetramethyl-19,19-dioctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene
CID 156624097
3-[15,24-bis[9-ethyl-6-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-9-ethyl-6-(9,9'-spirobi[fluorene]-2-yl)carbazole
CID 122376268
2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline
CID 167177421
2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene]
CID 91280575
2-octylazulene
CID 101406191
2-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-3-phenylbenzo[f]quinoxaline
CID 164721653
3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene
CID 123955515

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline?
The IUPAC name of 2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline (CID 167387288) is 2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline.
What is the SMILES notation for 2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline?
The canonical SMILES for 2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline is CCCCCCc1cc(CCCCCC)cc(-c2ccc3nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4c(c3c2)-c2ccccc2C4(C)C)c1.
What is the InChIKey of 2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline?
The InChIKey is XREGOIKSWKEADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57N/c1-5-7-9-11-21-40-35-41(22-12-10-8-6-2)37-44(36-40)42-32-34-56-50(38-42)57-49-26-16-17-27-51(49)60(3,4)58(57)59(62-56)43-31-33-48-47-25-15-20-30-54(47)61(55(48)39-43)52-28-18-13-23-45(52)46-24-14-19-29-53(46)61/h13-20,23-39H,5-12,21-22H2,1-4H3.
What are the key properties of 2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline?
2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline has a molecular weight of 804.13 g/mol, XLogP of 16.46, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline is sourced from PubChem (CID 167387288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).