6,17-bis(5-decylfuran-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

C46H56N2O2 — CID 118651613

IUPAC6,17-bis(5-decylfuran-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
SMILESCCCCCCCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccn6-c5ccc(CCCCCCCCCC)o5)c4ccc32)o1
InChIInChI=1S/C46H56N2O2/c1-3-5-7-9-11-13-15-17-19-35-21-29-45(49-35)47-33-31-41-39-23-24-40-38(37(39)25-27-43(41)47)26-28-44-42(40)32-34-48(44)46-30-22-36(50-46)20-18-16-14-12-10-8-6-4-2/h21-34H,3-20H2,1-2H3
InChIKeyGDRQAHUVQKNMKR-UHFFFAOYSA-N
MW668.97 g/mol
LogP14.43
Rot. Bonds20

About 6,17-bis(5-decylfuran-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-decylfuran-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 118651613) has the molecular formula C46H56N2O2 and a molecular weight of 668.97 g/mol. Its IUPAC name is 6,17-bis(5-decylfuran-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-decylfuran-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 CID118651613
Molecular FormulaC46H56N2O2
Molecular Weight668.97 g/mol
Exact Mass668.43
IUPAC Name6,17-bis(5-decylfuran-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
SMILESCCCCCCCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccn6-c5ccc(CCCCCCCCCC)o5)c4ccc32)o1
InChIInChI=1S/C46H56N2O2/c1-3-5-7-9-11-13-15-17-19-35-21-29-45(49-35)47-33-31-41-39-23-24-40-38(37(39)25-27-43(41)47)26-28-44-42(40)32-34-48(44)46-30-22-36(50-46)20-18-16-14-12-10-8-6-4-2/h21-34H,3-20H2,1-2H3
InChIKeyGDRQAHUVQKNMKR-UHFFFAOYSA-N
XLogP14.43
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.97
LogP ≤ 514.43
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-decylfuran-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-decylfuran-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-decylfuran-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 118651613) is 6,17-bis(5-decylfuran-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-decylfuran-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-decylfuran-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 CCCCCCCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccn6-c5ccc(CCCCCCCCCC)o5)c4ccc32)o1.
What is the InChIKey of 6,17-bis(5-decylfuran-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 GDRQAHUVQKNMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N2O2/c1-3-5-7-9-11-13-15-17-19-35-21-29-45(49-35)47-33-31-41-39-23-24-40-38(37(39)25-27-43(41)47)26-28-44-42(40)32-34-48(44)46-30-22-36(50-46)20-18-16-14-12-10-8-6-4-2/h21-34H,3-20H2,1-2H3.
What are the key properties of 6,17-bis(5-decylfuran-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-decylfuran-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 668.97 g/mol, XLogP of 14.43, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-bis(5-decylfuran-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 118651613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).