9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C42H51N3 — CID 118347724

IUPAC9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCCCCCCn1c2ccccc2c2c1c1c3ccccc3n(CCCCCC)c1c1c3ccccc3n(CCCCCC)c21
InChIInChI=1S/C42H51N3/c1-4-7-10-19-28-43-34-25-16-13-22-31(34)37-40(43)38-32-23-14-17-26-35(32)44(29-20-11-8-5-2)42(38)39-33-24-15-18-27-36(33)45(41(37)39)30-21-12-9-6-3/h13-18,22-27H,4-12,19-21,28-30H2,1-3H3
InChIKeyWROXFRBCIMIFGB-UHFFFAOYSA-N
MW597.89 g/mol
LogP12.75
Rot. Bonds15

About 9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 118347724) has the molecular formula C42H51N3 and a molecular weight of 597.89 g/mol. Its IUPAC name is 9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID118347724
Molecular FormulaC42H51N3
Molecular Weight597.89 g/mol
Exact Mass597.41
IUPAC Name9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCCCCCCn1c2ccccc2c2c1c1c3ccccc3n(CCCCCC)c1c1c3ccccc3n(CCCCCC)c21
InChIInChI=1S/C42H51N3/c1-4-7-10-19-28-43-34-25-16-13-22-31(34)37-40(43)38-32-23-14-17-26-35(32)44(29-20-11-8-5-2)42(38)39-33-24-15-18-27-36(33)45(41(37)39)30-21-12-9-6-3/h13-18,22-27H,4-12,19-21,28-30H2,1-3H3
InChIKeyWROXFRBCIMIFGB-UHFFFAOYSA-N
XLogP12.75
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.89
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 118347724) is 9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is CCCCCCn1c2ccccc2c2c1c1c3ccccc3n(CCCCCC)c1c1c3ccccc3n(CCCCCC)c21.
What is the InChIKey of 9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is WROXFRBCIMIFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3/c1-4-7-10-19-28-43-34-25-16-13-22-31(34)37-40(43)38-32-23-14-17-26-35(32)44(29-20-11-8-5-2)42(38)39-33-24-15-18-27-36(33)45(41(37)39)30-21-12-9-6-3/h13-18,22-27H,4-12,19-21,28-30H2,1-3H3.
What are the key properties of 9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 597.89 g/mol, XLogP of 12.75, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18,27-trihexyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 118347724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).