11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone

C44H51N3O4 — CID 122225125

IUPAC11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone
SMILESCCCCCCCCCCCCn1c2c(cc3c(=O)n(CCCC)c(=O)c4cccc2c43)c2cc3c(=O)n(CCCC)c(=O)c4cccc(c43)c21
InChIInChI=1S/C44H51N3O4/c1-4-7-10-11-12-13-14-15-16-17-26-45-39-29-20-18-22-31-37(29)35(43(50)46(41(31)48)24-8-5-2)27-33(39)34-28-36-38-30(40(34)45)21-19-23-32(38)42(49)47(44(36)51)25-9-6-3/h18-23,27-28H,4-17,24-26H2,1-3H3
InChIKeyWCFZLLYMYHPMTP-UHFFFAOYSA-N
MW685.91 g/mol
LogP9.85
Rot. Bonds17

About 11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone

11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone (PubChem CID 122225125) has the molecular formula C44H51N3O4 and a molecular weight of 685.91 g/mol. Its IUPAC name is 11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone.

Molecular Properties

Compound Name11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone
PubChem CID122225125
Molecular FormulaC44H51N3O4
Molecular Weight685.91 g/mol
Exact Mass685.39
IUPAC Name11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone
SMILESCCCCCCCCCCCCn1c2c(cc3c(=O)n(CCCC)c(=O)c4cccc2c43)c2cc3c(=O)n(CCCC)c(=O)c4cccc(c43)c21
InChIInChI=1S/C44H51N3O4/c1-4-7-10-11-12-13-14-15-16-17-26-45-39-29-20-18-22-31-37(29)35(43(50)46(41(31)48)24-8-5-2)27-33(39)34-28-36-38-30(40(34)45)21-19-23-32(38)42(49)47(44(36)51)25-9-6-3/h18-23,27-28H,4-17,24-26H2,1-3H3
InChIKeyWCFZLLYMYHPMTP-UHFFFAOYSA-N
XLogP9.85
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.91
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone?
The IUPAC name of 11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone (CID 122225125) is 11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone.
What is the SMILES notation for 11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone?
The canonical SMILES for 11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone is CCCCCCCCCCCCn1c2c(cc3c(=O)n(CCCC)c(=O)c4cccc2c43)c2cc3c(=O)n(CCCC)c(=O)c4cccc(c43)c21.
What is the InChIKey of 11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone?
The InChIKey is WCFZLLYMYHPMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N3O4/c1-4-7-10-11-12-13-14-15-16-17-26-45-39-29-20-18-22-31-37(29)35(43(50)46(41(31)48)24-8-5-2)27-33(39)34-28-36-38-30(40(34)45)21-19-23-32(38)42(49)47(44(36)51)25-9-6-3/h18-23,27-28H,4-17,24-26H2,1-3H3.
What are the key properties of 11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone?
11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone has a molecular weight of 685.91 g/mol, XLogP of 9.85, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone is sourced from PubChem (CID 122225125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).