5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

C42H46N2O4 — CID 101365936

About 5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene (PubChem CID 101365936) has the molecular formula C42H46N2O4 and a molecular weight of 642.84 g/mol. Its IUPAC name is 5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene.

Molecular Properties

• Compound Name: 5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
• PubChem CID: 101365936
• Molecular Formula: C42H46N2O4
• Molecular Weight: 642.84 g/mol
• Exact Mass: 642.35
• IUPAC Name: 5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
• SMILES: [C-]#[N+]c1cc2c(OCCC)c(c1)Cc1cccc(c1OCCC)Cc1cc([N+]#[C-])cc(c1OCCC)Cc1cccc(c1OCCC)C2
• InChI: InChI=1S/C42H46N2O4/c1-7-17-45-39-29-13-11-14-30(39)22-34-26-38(44-6)28-36(42(34)48-20-10-4)24-32-16-12-15-31(40(32)46-18-8-2)23-35-27-37(43-5)25-33(21-29)41(35)47-19-9-3/h11-16,25-28H,7-10,17-24H2,1-4H3
• InChIKey: MJWWPHZGFJJLAQ-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 45.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.84
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?

The IUPAC name of 5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene (CID 101365936) is 5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene.

What is the SMILES notation for 5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?

The canonical SMILES for 5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene is [C-]#[N+]c1cc2c(OCCC)c(c1)Cc1cccc(c1OCCC)Cc1cc([N+]#[C-])cc(c1OCCC)Cc1cccc(c1OCCC)C2.

What is the InChIKey of 5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?

The InChIKey is MJWWPHZGFJJLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O4/c1-7-17-45-39-29-13-11-14-30(39)22-34-26-38(44-6)28-36(42(34)48-20-10-4)24-32-16-12-15-31(40(32)46-18-8-2)23-35-27-37(43-5)25-33(21-29)41(35)47-19-9-3/h11-16,25-28H,7-10,17-24H2,1-4H3.

What are the key properties of 5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?

5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene has a molecular weight of 642.84 g/mol, XLogP of 10.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene is sourced from PubChem (CID 101365936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).