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

C56H77N — CID 102171788

IUPAC5,5,15,25,25-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
SMILESCCCCCCn1c2cc3c(cc2c2cc4c(cc21)-c1ccccc1C4(CCCCCC)CCCCCC)C(CCCCCC)(CCCCCC)c1ccccc1-3
InChIInChI=1S/C56H77N/c1-6-11-16-25-34-55(35-26-17-12-7-2)49-32-23-21-30-43(49)45-41-53-47(39-51(45)55)48-40-52-46(42-54(48)57(53)38-29-20-15-10-5)44-31-22-24-33-50(44)56(52,36-27-18-13-8-3)37-28-19-14-9-4/h21-24,30-33,39-42H,6-20,25-29,34-38H2,1-5H3
InChIKeyVEKIOFLRNIGFIO-UHFFFAOYSA-N
MW764.24 g/mol
LogP17.79
Rot. Bonds25

About 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

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 (PubChem CID 102171788) has the molecular formula C56H77N and a molecular weight of 764.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,5,15,25,25-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
PubChem CID102171788
Molecular FormulaC56H77N
Molecular Weight764.24 g/mol
Exact Mass763.61
IUPAC Name5,5,15,25,25-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
SMILESCCCCCCn1c2cc3c(cc2c2cc4c(cc21)-c1ccccc1C4(CCCCCC)CCCCCC)C(CCCCCC)(CCCCCC)c1ccccc1-3
InChIInChI=1S/C56H77N/c1-6-11-16-25-34-55(35-26-17-12-7-2)49-32-23-21-30-43(49)45-41-53-47(39-51(45)55)48-40-52-46(42-54(48)57(53)38-29-20-15-10-5)44-31-22-24-33-50(44)56(52,36-27-18-13-8-3)37-28-19-14-9-4/h21-24,30-33,39-42H,6-20,25-29,34-38H2,1-5H3
InChIKeyVEKIOFLRNIGFIO-UHFFFAOYSA-N
XLogP17.79
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.24
LogP ≤ 517.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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9,9-di(docosyl)fluorene
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3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole
CID 174775748
7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
CID 101489887
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2-bromo-9,9-dihexylfluorene
CID 18674600
3-bromo-9,9-dioctylfluorene
CID 139567905
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole
CID 158208152
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
2-ethenyl-9,9-dihexylfluorene
CID 86189845

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCn1c2cc3c(cc2c2cc4c(cc21)-c1ccccc1C4(CCCCCC)CCCCCC)C(CCCCCC)(CCCCCC)c1ccccc1-3.
What is the InChIKey of 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?
The InChIKey is VEKIOFLRNIGFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H77N/c1-6-11-16-25-34-55(35-26-17-12-7-2)49-32-23-21-30-43(49)45-41-53-47(39-51(45)55)48-40-52-46(42-54(48)57(53)38-29-20-15-10-5)44-31-22-24-33-50(44)56(52,36-27-18-13-8-3)37-28-19-14-9-4/h21-24,30-33,39-42H,6-20,25-29,34-38H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 764.24 g/mol, XLogP of 17.79, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102171788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).