25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile

C41H47NO4 — CID 132525726

About 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile

25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile (PubChem CID 132525726) has the molecular formula C41H47NO4 and a molecular weight of 617.83 g/mol. Its IUPAC name is 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile.

Molecular Properties

• Compound Name: 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile
• PubChem CID: 132525726
• Molecular Formula: C41H47NO4
• Molecular Weight: 617.83 g/mol
• Exact Mass: 617.35
• IUPAC Name: 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile
• SMILES: CCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1cc(C#N)cc(c1OCCC)Cc1cccc(c1OCCC)C2
• InChI: InChI=1S/C41H47NO4/c1-5-18-43-38-30-12-9-13-31(38)25-33-15-11-17-35(40(33)45-20-7-3)27-37-23-29(28-42)22-36(41(37)46-21-8-4)26-34-16-10-14-32(24-30)39(34)44-19-6-2/h9-17,22-23H,5-8,18-21,24-27H2,1-4H3
• InChIKey: PYFPMNRIZICPBI-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 60.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.83
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile?

The IUPAC name of 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile (CID 132525726) is 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile.

What is the SMILES notation for 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile?

The canonical SMILES for 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile is CCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1cc(C#N)cc(c1OCCC)Cc1cccc(c1OCCC)C2.

What is the InChIKey of 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile?

The InChIKey is PYFPMNRIZICPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47NO4/c1-5-18-43-38-30-12-9-13-31(38)25-33-15-11-17-35(40(33)45-20-7-3)27-37-23-29(28-42)22-36(41(37)46-21-8-4)26-34-16-10-14-32(24-30)39(34)44-19-6-2/h9-17,22-23H,5-8,18-21,24-27H2,1-4H3.

What are the key properties of 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile?

25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile has a molecular weight of 617.83 g/mol, XLogP of 9.39, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile is sourced from PubChem (CID 132525726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).