4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile

C45H25NO — CID 118400619

About 4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile

4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile (PubChem CID 118400619) has the molecular formula C45H25NO and a molecular weight of 595.70 g/mol. Its IUPAC name is 4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile.

Molecular Properties

• Compound Name: 4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile
• PubChem CID: 118400619
• Molecular Formula: C45H25NO
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.19
• IUPAC Name: 4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile
• SMILES: N#Cc1ccc2c3c(cccc13)-c1cc(-c3cc4c5ccccc5c(-c5cccc6ccccc56)cc4c4ccccc34)ccc1O2
• InChI: InChI=1S/C45H25NO/c46-26-29-20-22-44-45-31(29)16-8-18-37(45)42-23-28(19-21-43(42)47-44)38-24-40-36-15-6-5-14-35(36)39(25-41(40)34-13-4-3-12-33(34)38)32-17-7-10-27-9-1-2-11-30(27)32/h1-25H
• InChIKey: KCQTZANWAIFQMP-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile?

The IUPAC name of 4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile (CID 118400619) is 4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile.

What is the SMILES notation for 4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile?

The canonical SMILES for 4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile is N#Cc1ccc2c3c(cccc13)-c1cc(-c3cc4c5ccccc5c(-c5cccc6ccccc56)cc4c4ccccc34)ccc1O2.

What is the InChIKey of 4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile?

The InChIKey is KCQTZANWAIFQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25NO/c46-26-29-20-22-44-45-31(29)16-8-18-37(45)42-23-28(19-21-43(42)47-44)38-24-40-36-15-6-5-14-35(36)39(25-41(40)34-13-4-3-12-33(34)38)32-17-7-10-27-9-1-2-11-30(27)32/h1-25H.

What are the key properties of 4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile?

4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile has a molecular weight of 595.70 g/mol, XLogP of 12.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(12-naphthalen-1-ylchrysen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile is sourced from PubChem (CID 118400619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).