6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

C54H66N2O2 — CID 144783602

IUPAC6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccc5c6ccn5-c5ccc(CCCCCCCCCCCC)o5)c4ccc32)o1
InChIInChI=1S/C54H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-41-25-35-53(57-41)55-39-37-49-47-29-27-44-43(45(47)31-33-51(49)55)28-30-48-46(44)32-34-52-50(48)38-40-56(52)54-36-26-42(58-54)24-22-20-18-16-14-12-10-8-6-4-2/h25-40H,3-24H2,1-2H3
InChIKeyFVLWKEUEQZEVDL-UHFFFAOYSA-N
MW775.13 g/mol
LogP17.15
Rot. Bonds24

About 6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (PubChem CID 144783602) has the molecular formula C54H66N2O2 and a molecular weight of 775.13 g/mol. Its IUPAC name is 6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

Molecular Properties

Compound Name6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
PubChem CID144783602
Molecular FormulaC54H66N2O2
Molecular Weight775.13 g/mol
Exact Mass774.51
IUPAC Name6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccc5c6ccn5-c5ccc(CCCCCCCCCCCC)o5)c4ccc32)o1
InChIInChI=1S/C54H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-41-25-35-53(57-41)55-39-37-49-47-29-27-44-43(45(47)31-33-51(49)55)28-30-48-46(44)32-34-52-50(48)38-40-56(52)54-36-26-42(58-54)24-22-20-18-16-14-12-10-8-6-4-2/h25-40H,3-24H2,1-2H3
InChIKeyFVLWKEUEQZEVDL-UHFFFAOYSA-N
XLogP17.15
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.13
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene with MolForge

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Related Compounds

6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783614
7-hexyl-6,18-dimethyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411732
bis(5-octadecylfuran-2-yl)iodanium
CID 139729189
6,18-di(tridecyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783644
6,18-di(undecyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783653
6,18-diheptyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783572
2-hexyl-5-propan-2-ylfuran
CID 11615340
7,16-dipentyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 118651498
2-(5-hexylfuran-2-yl)acetic acid
CID 10954815
2-bromo-5-butylfuran
CID 59059059
acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol
CID 71319263
5-pentadecylfuran-2-carboxylic acid
CID 177129672

Frequently Asked Questions

What is the IUPAC name of 6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The IUPAC name of 6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (CID 144783602) is 6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.
What is the SMILES notation for 6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The canonical SMILES for 6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is CCCCCCCCCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccc5c6ccn5-c5ccc(CCCCCCCCCCCC)o5)c4ccc32)o1.
What is the InChIKey of 6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The InChIKey is FVLWKEUEQZEVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-41-25-35-53(57-41)55-39-37-49-47-29-27-44-43(45(47)31-33-51(49)55)28-30-48-46(44)32-34-52-50(48)38-40-56(52)54-36-26-42(58-54)24-22-20-18-16-14-12-10-8-6-4-2/h25-40H,3-24H2,1-2H3.
What are the key properties of 6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene has a molecular weight of 775.13 g/mol, XLogP of 17.15, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is sourced from PubChem (CID 144783602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).