11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene

C58H35N5OS — CID 144868537

About 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene

11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene (PubChem CID 144868537) has the molecular formula C58H35N5OS and a molecular weight of 850.02 g/mol. Its IUPAC name is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene.

Molecular Properties

• Compound Name: 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene
• PubChem CID: 144868537
• Molecular Formula: C58H35N5OS
• Molecular Weight: 850.02 g/mol
• Exact Mass: 849.26
• IUPAC Name: 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene
• SMILES: c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)n4c5ccccc5sc5cccc(c7cccc8oc9ccccc9n6c87)c54)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C58H35N5OS/c1-3-15-36(16-4-1)44-34-45(60-58(59-44)38-17-5-2-6-18-38)37-29-31-39(32-30-37)61-46-22-8-7-19-40(46)43-33-50-51(35-49(43)61)63-48-24-10-12-27-54(48)65-55-28-14-21-42(57(55)63)41-20-13-26-53-56(41)62(50)47-23-9-11-25-52(47)64-53/h1-35H
• InChIKey: ISJXUYDPVXOTEU-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 52.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.02
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene?

The IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene (CID 144868537) is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene.

What is the SMILES notation for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene?

The canonical SMILES for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)n4c5ccccc5sc5cccc(c7cccc8oc9ccccc9n6c87)c54)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene?

The InChIKey is ISJXUYDPVXOTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N5OS/c1-3-15-36(16-4-1)44-34-45(60-58(59-44)38-17-5-2-6-18-38)37-29-31-39(32-30-37)61-46-22-8-7-19-40(46)43-33-50-51(35-49(43)61)63-48-24-10-12-27-54(48)65-55-28-14-21-42(57(55)63)41-20-13-26-53-56(41)62(50)47-23-9-11-25-52(47)64-53/h1-35H.

What are the key properties of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene?

11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene has a molecular weight of 850.02 g/mol, XLogP of 15.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-33-oxa-22-thia-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene is sourced from PubChem (CID 144868537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).