30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene

C52H30N4 — CID 157389546

About 30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene

30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene (PubChem CID 157389546) has the molecular formula C52H30N4 and a molecular weight of 715.87 g/mol. Its IUPAC name is 30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene.

Molecular Properties

• Compound Name: 30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene
• PubChem CID: 157389546
• Molecular Formula: C52H30N4
• Molecular Weight: 715.87 g/mol
• Exact Mass: 715.28
• IUPAC Name: 30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc3ccc4ccccc4c3nc2-n2c3cc4c(c5c3c3c6c(cccc6ccc32)-c2ccccc2-5)c2ccccc2n4-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C52H30N4/c1-3-15-33(16-4-1)50-52(54-51-35-20-8-7-14-31(35)26-28-40(51)53-50)56-42-29-27-32-17-13-24-37-36-21-9-10-22-38(36)47-46-39-23-11-12-25-41(39)55(34-18-5-2-6-19-34)43(46)30-44(56)49(47)48(42)45(32)37/h1-30H/i1D,3D,4D,15D,16D
• InChIKey: SOEKQAAREGSZEQ-HKAAOZRYSA-N
• XLogP: 13.44
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.87
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene?

The IUPAC name of 30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene (CID 157389546) is 30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene.

What is the SMILES notation for 30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene?

The canonical SMILES for 30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene is [2H]c1c([2H])c([2H])c(-c2nc3ccc4ccccc4c3nc2-n2c3cc4c(c5c3c3c6c(cccc6ccc32)-c2ccccc2-5)c2ccccc2n4-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene?

The InChIKey is SOEKQAAREGSZEQ-HKAAOZRYSA-N. The full InChI is InChI=1S/C52H30N4/c1-3-15-33(16-4-1)50-52(54-51-35-20-8-7-14-31(35)26-28-40(51)53-50)56-42-29-27-32-17-13-24-37-36-21-9-10-22-38(36)47-46-39-23-11-12-25-41(39)55(34-18-5-2-6-19-34)43(46)30-44(56)49(47)48(42)45(32)37/h1-30H/i1D,3D,4D,15D,16D.

What are the key properties of 30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene?

30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene has a molecular weight of 715.87 g/mol, XLogP of 13.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 30-[3-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinoxalin-2-yl]-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene is sourced from PubChem (CID 157389546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).