1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole

C38H23NO — CID 177126666

About 1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole

1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole (PubChem CID 177126666) has the molecular formula C38H23NO and a molecular weight of 532.75 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole
• PubChem CID: 177126666
• Molecular Formula: C38H23NO
• Molecular Weight: 532.75 g/mol
• Exact Mass: 532.32
• IUPAC Name: 1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c5c6c(c([2H])c([2H])c([2H])c46)-c4c([2H])c([2H])c([2H])c([2H])c4O5)c3c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c32)c([2H])c1[2H]
• InChI: InChI=1S/C38H23NO/c1-2-11-25(12-3-1)39-33-18-9-17-29(36(33)32-21-20-24-10-4-5-13-26(24)38(32)39)27-22-23-35-37-30(27)15-8-16-31(37)28-14-6-7-19-34(28)40-35/h1-23H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D
• InChIKey: JNRMBORSNWRSGI-SXZJRXFJSA-N
• XLogP: 10.53
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.75
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole?

The IUPAC name of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole (CID 177126666) is 1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole?

The canonical SMILES for 1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c5c6c(c([2H])c([2H])c([2H])c46)-c4c([2H])c([2H])c([2H])c([2H])c4O5)c3c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c32)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole?

The InChIKey is JNRMBORSNWRSGI-SXZJRXFJSA-N. The full InChI is InChI=1S/C38H23NO/c1-2-11-25(12-3-1)39-33-18-9-17-29(36(33)32-21-20-24-10-4-5-13-26(24)38(32)39)27-22-23-35-37-30(27)15-8-16-31(37)28-14-6-7-19-34(28)40-35/h1-23H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D.

What are the key properties of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole?

1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole has a molecular weight of 532.75 g/mol, XLogP of 10.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8,9,10-nonadeuterio-7-(3,4,5,6,10,11,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]carbazole is sourced from PubChem (CID 177126666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).