N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine

C46H29NOS — CID 164973478

About N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine

N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine (PubChem CID 164973478) has the molecular formula C46H29NOS and a molecular weight of 643.81 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine.

Molecular Properties

• Compound Name: N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
• PubChem CID: 164973478
• Molecular Formula: C46H29NOS
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.20
• IUPAC Name: N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4sc5ccc6c7ccccc7oc6c5c34)cc2)cc1
• InChI: InChI=1S/C46H29NOS/c1-2-10-30(11-3-1)31-20-24-34(25-21-31)47(35-26-22-33(23-27-35)37-16-8-13-32-12-4-5-14-36(32)37)40-17-9-19-42-44(40)45-43(49-42)29-28-39-38-15-6-7-18-41(38)48-46(39)45/h1-29H
• InChIKey: LMHGNFRSZSAHMO-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?

The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine (CID 164973478) is N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine.

What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?

The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine is c1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4sc5ccc6c7ccccc7oc6c5c34)cc2)cc1.

What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?

The InChIKey is LMHGNFRSZSAHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NOS/c1-2-10-30(11-3-1)31-20-24-34(25-21-31)47(35-26-22-33(23-27-35)37-16-8-13-32-12-4-5-14-36(32)37)40-17-9-19-42-44(40)45-43(49-42)29-28-39-38-15-6-7-18-41(38)48-46(39)45/h1-29H.

What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?

N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine has a molecular weight of 643.81 g/mol, XLogP of 13.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine is sourced from PubChem (CID 164973478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).