15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

C45H30N2O — CID 122469455

About 15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (PubChem CID 122469455) has the molecular formula C45H30N2O and a molecular weight of 614.75 g/mol. Its IUPAC name is 15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• PubChem CID: 122469455
• Molecular Formula: C45H30N2O
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.24
• IUPAC Name: 15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• SMILES: CCc1nc2cccc3c2n1-c1c(cccc1-c1ccc2c(-c4ccccc4)c4ccccc4c(-c4cccc5ccccc45)c2c1)O3
• InChI: InChI=1S/C45H30N2O/c1-2-41-46-38-22-12-24-40-45(38)47(41)44-32(20-11-23-39(44)48-40)30-25-26-36-37(27-30)43(33-21-10-16-28-13-6-7-17-31(28)33)35-19-9-8-18-34(35)42(36)29-14-4-3-5-15-29/h3-27H,2H2,1H3
• InChIKey: JVJJMYYUXMZBTG-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	12.15
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 15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The IUPAC name of 15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (CID 122469455) is 15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

What is the SMILES notation for 15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The canonical SMILES for 15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is CCc1nc2cccc3c2n1-c1c(cccc1-c1ccc2c(-c4ccccc4)c4ccccc4c(-c4cccc5ccccc45)c2c1)O3.

What is the InChIKey of 15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The InChIKey is JVJJMYYUXMZBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2O/c1-2-41-46-38-22-12-24-40-45(38)47(41)44-32(20-11-23-39(44)48-40)30-25-26-36-37(27-30)43(33-21-10-16-28-13-6-7-17-31(28)33)35-19-9-8-18-34(35)42(36)29-14-4-3-5-15-29/h3-27H,2H2,1H3.

What are the key properties of 15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene has a molecular weight of 614.75 g/mol, XLogP of 12.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-3-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is sourced from PubChem (CID 122469455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).