10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C50H31N — CID 176639429

About 10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 176639429) has the molecular formula C50H31N and a molecular weight of 649.83 g/mol. Its IUPAC name is 10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
• PubChem CID: 176639429
• Molecular Formula: C50H31N
• Molecular Weight: 649.83 g/mol
• Exact Mass: 649.27
• IUPAC Name: 10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc3c(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)c2c1[2H]
• InChI: InChI=1S/C50H31N/c1-3-16-32(17-4-1)35-26-15-27-36(33-18-5-2-6-19-33)48(35)49-41-24-9-7-22-39(41)47(40-23-8-10-25-42(40)49)34-30-43-37-20-11-13-28-45(37)51-46-29-14-12-21-38(46)44(31-34)50(43)51/h1-31H/i7D,9D,22D,24D
• InChIKey: LASRDZQHNIBTNC-AKYPHPGFSA-N
• XLogP: 13.81
• TPSA: 4.41 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.83
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 176639429) is 10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is [2H]c1c([2H])c([2H])c2c(-c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc3c(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)c2c1[2H].

What is the InChIKey of 10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The InChIKey is LASRDZQHNIBTNC-AKYPHPGFSA-N. The full InChI is InChI=1S/C50H31N/c1-3-16-32(17-4-1)35-26-15-27-36(33-18-5-2-6-19-33)48(35)49-41-24-9-7-22-39(41)47(40-23-8-10-25-42(40)49)34-30-43-37-20-11-13-28-45(37)51-46-29-14-12-21-38(46)44(31-34)50(43)51/h1-31H/i7D,9D,22D,24D.

What are the key properties of 10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 649.83 g/mol, XLogP of 13.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[1,2,3,4-tetradeuterio-10-(2,6-diphenylphenyl)anthracen-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 176639429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).