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

C48H31NOS — CID 164973081

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

3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline (PubChem CID 164973081) has the molecular formula C48H31NOS and a molecular weight of 669.85 g/mol. Its IUPAC name is 3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline
• PubChem CID: 164973081
• Molecular Formula: C48H31NOS
• Molecular Weight: 669.85 g/mol
• Exact Mass: 669.21
• IUPAC Name: 3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cccc5oc6ccc7c8ccccc8sc7c6c45)c3)cc2)cc1
• InChI: InChI=1S/C48H31NOS/c1-3-11-32(12-4-1)34-21-25-37(26-22-34)49(38-27-23-35(24-28-38)33-13-5-2-6-14-33)39-16-9-15-36(31-39)40-18-10-19-43-46(40)47-44(50-43)30-29-42-41-17-7-8-20-45(41)51-48(42)47/h1-31H
• InChIKey: OLKBQYGXAZYLGJ-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.85
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline (CID 164973081) is 3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline.

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

The canonical SMILES for 3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cccc5oc6ccc7c8ccccc8sc7c6c45)c3)cc2)cc1.

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

The InChIKey is OLKBQYGXAZYLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NOS/c1-3-11-32(12-4-1)34-21-25-37(26-22-34)49(38-27-23-35(24-28-38)33-13-5-2-6-14-33)39-16-9-15-36(31-39)40-18-10-19-43-46(40)47-44(50-43)30-29-42-41-17-7-8-20-45(41)51-48(42)47/h1-31H.

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

3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 669.85 g/mol, XLogP of 14.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 164973081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).