11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C48H27N3 — CID 58038026

About 11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 58038026) has the molecular formula C48H27N3 and a molecular weight of 650.80 g/mol. Its IUPAC name is 11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• PubChem CID: 58038026
• Molecular Formula: C48H27N3
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.25
• IUPAC Name: 11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5ccc(-c6ccc7c(c6)c6ccc([N+]#[C-])cc6n6c8ccccc8nc76)cc5)ccc5ccc2c3c54)c([2H])c1[2H]
• InChI: InChI=1S/C48H27N3/c1-49-35-20-26-38-42-27-34(19-25-41(42)48-50-43-9-5-6-10-44(43)51(48)45(38)28-35)29-11-13-31(14-12-29)37-22-16-33-17-23-39-36(30-7-3-2-4-8-30)21-15-32-18-24-40(37)47(33)46(32)39/h2-28H/i2D,3D,4D,7D,8D
• InChIKey: OPLYYVORCJUIFX-ATTUOBAHSA-N
• XLogP: 13.24
• TPSA: 21.66 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The IUPAC name of 11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 58038026) is 11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is [2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5ccc(-c6ccc7c(c6)c6ccc([N+]#[C-])cc6n6c8ccccc8nc76)cc5)ccc5ccc2c3c54)c([2H])c1[2H].

What is the InChIKey of 11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The InChIKey is OPLYYVORCJUIFX-ATTUOBAHSA-N. The full InChI is InChI=1S/C48H27N3/c1-49-35-20-26-38-42-27-34(19-25-41(42)48-50-43-9-5-6-10-44(43)51(48)45(38)28-35)29-11-13-31(14-12-29)37-22-16-33-17-23-39-36(30-7-3-2-4-8-30)21-15-32-18-24-40(37)47(33)46(32)39/h2-28H/i2D,3D,4D,7D,8D.

What are the key properties of 11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 650.80 g/mol, XLogP of 13.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-isocyano-5-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 58038026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).