6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene

C38H40N2O2 — CID 118651624

IUPAC6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
SMILESCCCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccn6-c5ccc(CCCCCC)o5)c4ccc32)o1
InChIInChI=1S/C38H40N2O2/c1-3-5-7-9-11-27-13-21-37(41-27)39-25-23-33-31-15-16-32-30(29(31)17-19-35(33)39)18-20-36-34(32)24-26-40(36)38-22-14-28(42-38)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3
InChIKeyCLZAQDPFQQKCPS-UHFFFAOYSA-N
MW556.75 g/mol
LogP11.31
Rot. Bonds12

About 6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene

6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene (PubChem CID 118651624) has the molecular formula C38H40N2O2 and a molecular weight of 556.75 g/mol. Its IUPAC name is 6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene.

Molecular Properties

Compound Name6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
PubChem CID118651624
Molecular FormulaC38H40N2O2
Molecular Weight556.75 g/mol
Exact Mass556.31
IUPAC Name6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
SMILESCCCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccn6-c5ccc(CCCCCC)o5)c4ccc32)o1
InChIInChI=1S/C38H40N2O2/c1-3-5-7-9-11-27-13-21-37(41-27)39-25-23-33-31-15-16-32-30(29(31)17-19-35(33)39)18-20-36-34(32)24-26-40(36)38-22-14-28(42-38)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3
InChIKeyCLZAQDPFQQKCPS-UHFFFAOYSA-N
XLogP11.31
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 511.31
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 6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
The IUPAC name of 6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[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 118651624) is 6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene.
What is the SMILES notation for 6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
The canonical SMILES for 6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene is CCCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccn6-c5ccc(CCCCCC)o5)c4ccc32)o1.
What is the InChIKey of 6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
The InChIKey is CLZAQDPFQQKCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O2/c1-3-5-7-9-11-27-13-21-37(41-27)39-25-23-33-31-15-16-32-30(29(31)17-19-35(33)39)18-20-36-34(32)24-26-40(36)38-22-14-28(42-38)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3.
What are the key properties of 6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene has a molecular weight of 556.75 g/mol, XLogP of 11.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-bis(5-hexylfuran-2-yl)-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene is sourced from PubChem (CID 118651624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).