4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile

C38H21N3O — CID 134389020

About 4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile

4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile (PubChem CID 134389020) has the molecular formula C38H21N3O and a molecular weight of 535.61 g/mol. Its IUPAC name is 4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile
• PubChem CID: 134389020
• Molecular Formula: C38H21N3O
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.17
• IUPAC Name: 4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile
• SMILES: N#Cc1ccc(-c2c3ccccc3c(-c3ccc4nc5c6ccccc6oc5n4c3)c3ccccc23)c2ccccc12
• InChI: InChI=1S/C38H21N3O/c39-21-23-17-19-31(26-10-2-1-9-25(23)26)36-29-13-5-3-11-27(29)35(28-12-4-6-14-30(28)36)24-18-20-34-40-37-32-15-7-8-16-33(32)42-38(37)41(34)22-24/h1-20,22H
• InChIKey: ZYLNXCBOFYASEK-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 54.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile (CID 134389020) is 4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2c3ccccc3c(-c3ccc4nc5c6ccccc6oc5n4c3)c3ccccc23)c2ccccc12.

What is the InChIKey of 4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile?

The InChIKey is ZYLNXCBOFYASEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3O/c39-21-23-17-19-31(26-10-2-1-9-25(23)26)36-29-13-5-3-11-27(29)35(28-12-4-6-14-30(28)36)24-18-20-34-40-37-32-15-7-8-16-33(32)42-38(37)41(34)22-24/h1-20,22H.

What are the key properties of 4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile?

4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile has a molecular weight of 535.61 g/mol, XLogP of 9.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 134389020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).