1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C48H28N2O — CID 169060757

About 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 169060757) has the molecular formula C48H28N2O and a molecular weight of 676.94 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 169060757
• Molecular Formula: C48H28N2O
• Molecular Weight: 676.94 g/mol
• Exact Mass: 676.40
• IUPAC Name: 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4c([2H])c([2H])c5c(c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4n5-c4c([2H])c([2H])c5c(c4[2H])c4c([2H])c([2H])c([2H])c6oc7c([2H])c([2H])c([2H])c5c7c64)c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C48H28N2O/c1-2-10-31(11-3-1)49-41-16-6-4-12-34(41)39-26-29(20-24-43(39)49)30-21-25-44-40(27-30)35-13-5-7-17-42(35)50(44)32-22-23-33-36-14-8-18-45-47(36)48-37(38(33)28-32)15-9-19-46(48)51-45/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: MRMLDOXESQOWHQ-XLKZZZAPSA-N
• XLogP: 13.19
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.94
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 169060757) is 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

What is the SMILES notation for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4c([2H])c([2H])c5c(c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4n5-c4c([2H])c([2H])c5c(c4[2H])c4c([2H])c([2H])c([2H])c6oc7c([2H])c([2H])c([2H])c5c7c64)c([2H])c([2H])c32)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The InChIKey is MRMLDOXESQOWHQ-XLKZZZAPSA-N. The full InChI is InChI=1S/C48H28N2O/c1-2-10-31(11-3-1)49-41-16-6-4-12-34(41)39-26-29(20-24-43(39)49)30-21-25-44-40(27-30)35-13-5-7-17-42(35)50(44)32-22-23-33-36-14-8-18-45-47(36)48-37(38(33)28-32)15-9-19-46(48)51-45/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

What are the key properties of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 676.94 g/mol, XLogP of 13.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,7,9,10,13,14,15-nonadeuterio-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)carbazol-3-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 169060757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).