N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline

C48H31NOS — CID 164952345

About N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline

N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 164952345) has the molecular formula C48H31NOS and a molecular weight of 669.85 g/mol. Its IUPAC name is N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 164952345
• Molecular Formula: C48H31NOS
• Molecular Weight: 669.85 g/mol
• Exact Mass: 669.21
• IUPAC Name: N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4cccc5sc6ccc7c8ccccc8oc7c6c45)cc3)c3ccccc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C48H31NOS/c1-3-12-32(13-4-1)33-22-26-36(27-23-33)49(42-19-9-7-16-38(42)34-14-5-2-6-15-34)37-28-24-35(25-29-37)39-18-11-21-44-46(39)47-45(51-44)31-30-41-40-17-8-10-20-43(40)50-48(41)47/h1-31H
• InChIKey: BMHDAHYZWJDJJF-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 N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline (CID 164952345) is N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4cccc5sc6ccc7c8ccccc8oc7c6c45)cc3)c3ccccc3-c3ccccc3)cc2)cc1.

What is the InChIKey of N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline?

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

What are the key properties of N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline?

N-[4-(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-yl)phenyl]-2-phenyl-N-(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 N-[4-(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-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 164952345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).