21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C47H28N2OS — CID 118635321

About 21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118635321) has the molecular formula C47H28N2OS and a molecular weight of 668.82 g/mol. Its IUPAC name is 21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 118635321
• Molecular Formula: C47H28N2OS
• Molecular Weight: 668.82 g/mol
• Exact Mass: 668.19
• IUPAC Name: 21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• SMILES: c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7sc6c6c7ccccc7oc6c54)cc3)cc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C47H28N2OS/c1-3-13-30(14-4-1)37-27-32(28-38(48-37)31-15-5-2-6-16-31)29-23-25-33(26-24-29)49-39-20-10-7-17-34(39)42-43-36-19-9-12-22-41(36)51-47(43)44-35-18-8-11-21-40(35)50-46(44)45(42)49/h1-28H
• InChIKey: XAUAORIUUGHCOG-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 30.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.82
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 118635321) is 21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7sc6c6c7ccccc7oc6c54)cc3)cc(-c3ccccc3)n2)cc1.

What is the InChIKey of 21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is XAUAORIUUGHCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2OS/c1-3-13-30(14-4-1)37-27-32(28-38(48-37)31-15-5-2-6-16-31)29-23-25-33(26-24-29)49-39-20-10-7-17-34(39)42-43-36-19-9-12-22-41(36)51-47(43)44-35-18-8-11-21-40(35)50-46(44)45(42)49/h1-28H.

What are the key properties of 21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 668.82 g/mol, XLogP of 13.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118635321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).