3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

C44H26O — CID 171044743

About 3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (PubChem CID 171044743) has the molecular formula C44H26O and a molecular weight of 596.85 g/mol. Its IUPAC name is 3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
• PubChem CID: 171044743
• Molecular Formula: C44H26O
• Molecular Weight: 596.85 g/mol
• Exact Mass: 596.36
• IUPAC Name: 3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c3c4c(c([2H])c([2H])c([2H])c24)-c2c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c2O3)c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c3c2c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c23)c1[2H]
• InChI: InChI=1S/C44H26O/c1-4-14-32-27(9-1)19-21-38-40(32)26-30-11-3-5-15-34(30)42(38)31-13-7-12-29(25-31)33-23-24-41-43-36(33)17-8-18-37(43)39-22-20-28-10-2-6-16-35(28)44(39)45-41/h1-26H/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
• InChIKey: SZFKZFNSPDVKQZ-JDLHVYKBSA-N
• XLogP: 12.56
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.85
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The IUPAC name of 3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (CID 171044743) is 3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

What is the SMILES notation for 3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The canonical SMILES for 3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is [2H]c1c([2H])c(-c2c([2H])c([2H])c3c4c(c([2H])c([2H])c([2H])c24)-c2c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c2O3)c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c3c2c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c23)c1[2H].

What is the InChIKey of 3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

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

What are the key properties of 3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene has a molecular weight of 596.85 g/mol, XLogP of 12.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6,7,8,9,14,15,18,19,20-undecadeuterio-16-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is sourced from PubChem (CID 171044743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).