1,2,3,4,5,6,8,9,10-nonadeuterio-7-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran

C38H22O2 — CID 177299053

About 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran

1,2,3,4,5,6,8,9,10-nonadeuterio-7-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran (PubChem CID 177299053) has the molecular formula C38H22O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 177299053
• Molecular Formula: C38H22O2
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.30
• IUPAC Name: 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c([2H])c3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c([2H])c5oc6c7c([2H])c([2H])c([2H])c([2H])c7c([2H])c([2H])c6c45)c([2H])c-2c13
• InChI: InChI=1S/C38H22O2/c1-2-12-27-23(9-1)19-20-31-37-30(15-8-18-35(37)40-38(27)31)28-13-4-3-11-26(28)25-21-24-10-7-17-34-36(24)32(22-25)29-14-5-6-16-33(29)39-34/h1-22H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D
• InChIKey: MIBORLLVJFMWOR-SMJVRUDNSA-N
• XLogP: 11.00
• TPSA: 22.37 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	11.00
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-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran (CID 177299053) is 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c([2H])c3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c([2H])c5oc6c7c([2H])c([2H])c([2H])c([2H])c7c([2H])c([2H])c6c45)c([2H])c-2c13.

What is the InChIKey of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran?

The InChIKey is MIBORLLVJFMWOR-SMJVRUDNSA-N. The full InChI is InChI=1S/C38H22O2/c1-2-12-27-23(9-1)19-20-31-37-30(15-8-18-35(37)40-38(27)31)28-13-4-3-11-26(28)25-21-24-10-7-17-34-36(24)32(22-25)29-14-5-6-16-33(29)39-34/h1-22H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D.

What are the key properties of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran?

1,2,3,4,5,6,8,9,10-nonadeuterio-7-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran has a molecular weight of 532.73 g/mol, XLogP of 11.00, 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-[2,3,4,5-tetradeuterio-6-(3,4,5,6,10,11,12,14,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 177299053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).