6,17-bis(5-butylfuran-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

C34H32N2O2 — CID 118651615

IUPAC6,17-bis(5-butylfuran-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
SMILESCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccn6-c5ccc(CCCC)o5)c4ccc32)o1
InChIInChI=1S/C34H32N2O2/c1-3-5-7-23-9-17-33(37-23)35-21-19-29-27-11-12-28-26(25(27)13-15-31(29)35)14-16-32-30(28)20-22-36(32)34-18-10-24(38-34)8-6-4-2/h9-22H,3-8H2,1-2H3
InChIKeySALQDCCTZXWNIS-UHFFFAOYSA-N
MW500.64 g/mol
LogP9.75
Rot. Bonds8

About 6,17-bis(5-butylfuran-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-butylfuran-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 118651615) has the molecular formula C34H32N2O2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 6,17-bis(5-butylfuran-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-butylfuran-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 CID118651615
Molecular FormulaC34H32N2O2
Molecular Weight500.64 g/mol
Exact Mass500.25
IUPAC Name6,17-bis(5-butylfuran-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
SMILESCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccn6-c5ccc(CCCC)o5)c4ccc32)o1
InChIInChI=1S/C34H32N2O2/c1-3-5-7-23-9-17-33(37-23)35-21-19-29-27-11-12-28-26(25(27)13-15-31(29)35)14-16-32-30(28)20-22-36(32)34-18-10-24(38-34)8-6-4-2/h9-22H,3-8H2,1-2H3
InChIKeySALQDCCTZXWNIS-UHFFFAOYSA-N
XLogP9.75
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,17-bis(5-butylfuran-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

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Frequently Asked Questions

What is the IUPAC name of 6,17-bis(5-butylfuran-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-butylfuran-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 118651615) is 6,17-bis(5-butylfuran-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-butylfuran-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-butylfuran-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 CCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccn6-c5ccc(CCCC)o5)c4ccc32)o1.
What is the InChIKey of 6,17-bis(5-butylfuran-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 SALQDCCTZXWNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O2/c1-3-5-7-23-9-17-33(37-23)35-21-19-29-27-11-12-28-26(25(27)13-15-31(29)35)14-16-32-30(28)20-22-36(32)34-18-10-24(38-34)8-6-4-2/h9-22H,3-8H2,1-2H3.
What are the key properties of 6,17-bis(5-butylfuran-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-butylfuran-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 500.64 g/mol, XLogP of 9.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-bis(5-butylfuran-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 118651615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).