15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C42H24N2OS — CID 137456760

About 15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 137456760) has the molecular formula C42H24N2OS and a molecular weight of 604.73 g/mol. Its IUPAC name is 15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 137456760
• Molecular Formula: C42H24N2OS
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.16
• IUPAC Name: 15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: c1cc(-c2cccc(-c3cc4ccccc4c4c3sc3ccccc34)c2)cc(-c2cnc3oc4ccc5ccccc5c4c3n2)c1
• InChI: InChI=1S/C42H24N2OS/c1-3-15-31-25(9-1)19-20-36-39(31)40-42(45-36)43-24-35(44-40)30-14-8-12-27(22-30)26-11-7-13-28(21-26)34-23-29-10-2-4-16-32(29)38-33-17-5-6-18-37(33)46-41(34)38/h1-24H
• InChIKey: KGJWZTMQNCTEDN-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 137456760) is 15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1cc(-c2cccc(-c3cc4ccccc4c4c3sc3ccccc34)c2)cc(-c2cnc3oc4ccc5ccccc5c4c3n2)c1.

What is the InChIKey of 15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is KGJWZTMQNCTEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2OS/c1-3-15-31-25(9-1)19-20-36-39(31)40-42(45-36)43-24-35(44-40)30-14-8-12-27(22-30)26-11-7-13-28(21-26)34-23-29-10-2-4-16-32(29)38-33-17-5-6-18-37(33)46-41(34)38/h1-24H.

What are the key properties of 15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 604.73 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 137456760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).