1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C130H78O3 — CID 167538461

About 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 167538461) has the molecular formula C130H78O3 and a molecular weight of 1732.32 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 167538461
• Molecular Formula: C130H78O3
• Molecular Weight: 1732.32 g/mol
• Exact Mass: 1730.87
• IUPAC Name: 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: [2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1c([2H])c([2H])c2oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c3c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cc4oc5ccc6ccccc6c5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cc4oc5ccc6ccccc6c5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
• InChI: InChI=1S/C46H28O.C44H26O.C40H24O/c1-2-12-33-28-44-42(26-32(33)11-1)41-27-34(24-25-43(41)47-44)29-20-22-31(23-21-29)45-37-15-5-7-17-39(37)46(40-18-8-6-16-38(40)45)36-19-9-13-30-10-3-4-14-35(30)36;1-2-13-29-25-30(22-21-27(29)11-1)41-34-17-7-9-19-36(34)42(37-20-10-8-18-35(37)41)38-26-40-44(33-16-6-5-15-32(33)38)43-31-14-4-3-12-28(31)23-24-39(43)45-40;1-2-13-26(14-3-1)37-30-18-8-10-20-32(30)38(33-21-11-9-19-31(33)37)34-24-36-40(29-17-7-6-16-28(29)34)39-27-15-5-4-12-25(27)22-23-35(39)41-36/h1-28H;1-26H;1-24H/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;7D,8D,9D,10D,17D,18D,19D,20D;8D,9D,10D,11D,18D,19D,20D,21D
• InChIKey: AVZKEWWDMCZBSV-DCXQOXKCSA-N
• XLogP: 37.42
• TPSA: 39.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1732.32
LogP ≤ 5	37.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 167538461) is 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is [2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1c([2H])c([2H])c2oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c3c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cc4oc5ccc6ccccc6c5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cc4oc5ccc6ccccc6c5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].

What is the InChIKey of 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is AVZKEWWDMCZBSV-DCXQOXKCSA-N. The full InChI is InChI=1S/C46H28O.C44H26O.C40H24O/c1-2-12-33-28-44-42(26-32(33)11-1)41-27-34(24-25-43(41)47-44)29-20-22-31(23-21-29)45-37-15-5-7-17-39(37)46(40-18-8-6-16-38(40)45)36-19-9-13-30-10-3-4-14-35(30)36;1-2-13-29-25-30(22-21-27(29)11-1)41-34-17-7-9-19-36(34)42(37-20-10-8-18-35(37)41)38-26-40-44(33-16-6-5-15-32(33)38)43-31-14-4-3-12-28(31)23-24-39(43)45-40;1-2-13-26(14-3-1)37-30-18-8-10-20-32(30)38(33-21-11-9-19-31(33)37)34-24-36-40(29-17-7-6-16-28(29)34)39-27-15-5-4-12-25(27)22-23-35(39)41-36/h1-28H;1-26H;1-24H/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;7D,8D,9D,10D,17D,18D,19D,20D;8D,9D,10D,11D,18D,19D,20D,21D.

What are the key properties of 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 1732.32 g/mol, XLogP of 37.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran;9-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 167538461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).