10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C56H35N — CID 177108175

About 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-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 177108175) has the molecular formula C56H35N and a molecular weight of 741.02 g/mol. Its IUPAC name is 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-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-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-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: 177108175
• Molecular Formula: C56H35N
• Molecular Weight: 741.02 g/mol
• Exact Mass: 740.40
• IUPAC Name: 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-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])c(-c2cc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)c([2H])c1[2H]
• InChI: InChI=1S/C56H35N/c1-4-18-36(19-5-1)47-32-39(54-45-28-12-10-26-43(45)53(38-22-8-3-9-23-38)44-27-11-13-29-46(44)54)33-48(37-20-6-2-7-21-37)55(47)40-34-49-41-24-14-16-30-51(41)57-52-31-17-15-25-42(52)50(35-40)56(49)57/h1-35H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,12D,18D,19D,20D,21D,22D,23D,26D,28D
• InChIKey: MVELOLXSYLRLPO-PVCIBDQUSA-N
• XLogP: 15.48
• TPSA: 4.41 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.02
LogP ≤ 5	15.48
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-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-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-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 177108175) is 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-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-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-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-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-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])c(-c2cc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)c([2H])c1[2H].

What is the InChIKey of 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-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 MVELOLXSYLRLPO-PVCIBDQUSA-N. The full InChI is InChI=1S/C56H35N/c1-4-18-36(19-5-1)47-32-39(54-45-28-12-10-26-43(45)53(38-22-8-3-9-23-38)44-27-11-13-29-46(44)54)33-48(37-20-6-2-7-21-37)55(47)40-34-49-41-24-14-16-30-51(41)57-52-31-17-15-25-42(52)50(35-40)56(49)57/h1-35H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,12D,18D,19D,20D,21D,22D,23D,26D,28D.

What are the key properties of 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-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 741.02 g/mol, XLogP of 15.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-[1,2,3,4-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-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 177108175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).