5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile

C51H29NO — CID 118400550

About 5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile

5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile (PubChem CID 118400550) has the molecular formula C51H29NO and a molecular weight of 671.80 g/mol. Its IUPAC name is 5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile
• PubChem CID: 118400550
• Molecular Formula: C51H29NO
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.22
• IUPAC Name: 5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile
• SMILES: N#Cc1ccc2c3c(cccc13)Oc1cc(-c3ccc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)cc3)ccc1-2
• InChI: InChI=1S/C51H29NO/c52-30-35-24-26-44-43-25-23-34(27-50(43)53-49-18-8-16-37(35)51(44)49)31-19-21-33(22-20-31)45-28-47-42-15-6-5-14-41(42)46(29-48(47)40-13-4-3-12-39(40)45)38-17-7-10-32-9-1-2-11-36(32)38/h1-29H
• InChIKey: CDUGEKLBIGZZRD-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	14.10
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 5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile?

The IUPAC name of 5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile (CID 118400550) is 5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile.

What is the SMILES notation for 5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile?

The canonical SMILES for 5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile is N#Cc1ccc2c3c(cccc13)Oc1cc(-c3ccc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)cc3)ccc1-2.

What is the InChIKey of 5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile?

The InChIKey is CDUGEKLBIGZZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29NO/c52-30-35-24-26-44-43-25-23-34(27-50(43)53-49-18-8-16-37(35)51(44)49)31-19-21-33(22-20-31)45-28-47-42-15-6-5-14-41(42)46(29-48(47)40-13-4-3-12-39(40)45)38-17-7-10-32-9-1-2-11-36(32)38/h1-29H.

What are the key properties of 5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile?

5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile has a molecular weight of 671.80 g/mol, XLogP of 14.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile is sourced from PubChem (CID 118400550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).