5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene

C44H23NO — CID 171716863

About 5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene

5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene (PubChem CID 171716863) has the molecular formula C44H23NO and a molecular weight of 581.67 g/mol. Its IUPAC name is 5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene.

Molecular Properties

• Compound Name: 5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene
• PubChem CID: 171716863
• Molecular Formula: C44H23NO
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.18
• IUPAC Name: 5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene
• SMILES: c1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4cc5c6cccc7c8cccc9c(c4)c5n(c76)c89)c4ccccc34)cc12
• InChI: InChI=1S/C44H23NO/c1-3-12-29-27(10-1)40(24-19-20-39-35(21-24)26-9-5-6-18-38(26)46-39)28-11-2-4-13-30(28)41(29)25-22-36-33-16-7-14-31-32-15-8-17-34-37(23-25)44(36)45(42(31)33)43(32)34/h1-23H
• InChIKey: RPEOYCIPMQOOIC-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 17.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene?

The IUPAC name of 5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene (CID 171716863) is 5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene.

What is the SMILES notation for 5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene?

The canonical SMILES for 5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene is c1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4cc5c6cccc7c8cccc9c(c4)c5n(c76)c89)c4ccccc34)cc12.

What is the InChIKey of 5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene?

The InChIKey is RPEOYCIPMQOOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23NO/c1-3-12-29-27(10-1)40(24-19-20-39-35(21-24)26-9-5-6-18-38(26)46-39)28-11-2-4-13-30(28)41(29)25-22-36-33-16-7-14-31-32-15-8-17-34-37(23-25)44(36)45(42(31)33)43(32)34/h1-23H.

What are the key properties of 5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene?

5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene has a molecular weight of 581.67 g/mol, XLogP of 12.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene is sourced from PubChem (CID 171716863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).