1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran

C54H30O — CID 166019792

About 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran (PubChem CID 166019792) has the molecular formula C54H30O and a molecular weight of 725.02 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 166019792
• Molecular Formula: C54H30O
• Molecular Weight: 725.02 g/mol
• Exact Mass: 724.42
• IUPAC Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c(-c2c([2H])c([2H])c3oc4c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c([2H])c4c3c2[2H])c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c2c3c45)c([2H])c1-c1c([2H])c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c1c2c34
• InChI: InChI=1S/C54H30O/c1-2-10-44-31(5-1)15-25-47-48-30-38(20-26-49(48)55-54(44)47)39-27-40(42-21-16-36-13-11-32-6-3-8-34-18-23-45(42)52(36)50(32)34)29-41(28-39)43-22-17-37-14-12-33-7-4-9-35-19-24-46(43)53(37)51(33)35/h1-30H/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,29D,30D
• InChIKey: CKJKHVYNBOMZJN-GMLXFPMMSA-N
• XLogP: 15.53
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.02
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran (CID 166019792) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran is [2H]c1c(-c2c([2H])c([2H])c3oc4c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c([2H])c4c3c2[2H])c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c2c3c45)c([2H])c1-c1c([2H])c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c1c2c34.

What is the InChIKey of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran?

The InChIKey is CKJKHVYNBOMZJN-GMLXFPMMSA-N. The full InChI is InChI=1S/C54H30O/c1-2-10-44-31(5-1)15-25-47-48-30-38(20-26-49(48)55-54(44)47)39-27-40(42-21-16-36-13-11-32-6-3-8-34-18-23-45(42)52(36)50(32)34)29-41(28-39)43-22-17-37-14-12-33-7-4-9-35-19-24-46(43)53(37)51(33)35/h1-30H/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,29D,30D.

What are the key properties of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran?

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran has a molecular weight of 725.02 g/mol, XLogP of 15.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 166019792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).