2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine

C62H43N3O — CID 138495777

About 2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine

2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine (PubChem CID 138495777) has the molecular formula C62H43N3O and a molecular weight of 846.05 g/mol. Its IUPAC name is 2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
• PubChem CID: 138495777
• Molecular Formula: C62H43N3O
• Molecular Weight: 846.05 g/mol
• Exact Mass: 845.34
• IUPAC Name: 2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccccc1-c1ccccc1/C=C\c1ccc(-c2nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n2)cc1-3
• InChI: InChI=1S/C62H43N3O/c1-62(2)55-28-16-14-26-50(55)53-38-54-52-37-45(33-32-43(52)31-30-42-22-12-13-25-49(42)51-27-15-17-29-57(51)66-58(54)39-56(53)62)60-63-59(44-23-10-5-11-24-44)64-61(65-60)48-35-46(40-18-6-3-7-19-40)34-47(36-48)41-20-8-4-9-21-41/h3-39H,1-2H3/b31-30-
• InChIKey: NSPGWWMJWLMKEM-KTMFPKCZSA-N
• XLogP: 16.12
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.05
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine (CID 138495777) is 2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccccc1-c1ccccc1/C=C\c1ccc(-c2nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n2)cc1-3.

What is the InChIKey of 2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine?

The InChIKey is NSPGWWMJWLMKEM-KTMFPKCZSA-N. The full InChI is InChI=1S/C62H43N3O/c1-62(2)55-28-16-14-26-50(55)53-38-54-52-37-45(33-32-43(52)31-30-42-22-12-13-25-49(42)51-27-15-17-29-57(51)66-58(54)39-56(53)62)60-63-59(44-23-10-5-11-24-44)64-61(65-60)48-35-46(40-18-6-3-7-19-40)34-47(36-48)41-20-8-4-9-21-41/h3-39H,1-2H3/b31-30-.

What are the key properties of 2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine?

2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 846.05 g/mol, XLogP of 16.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8Z)-26,26-dimethyl-22-oxaheptacyclo[21.11.0.02,7.010,15.016,21.025,33.027,32]tetratriaconta-1(23),2(7),3,5,8,10,12,14,16,18,20,24,27,29,31,33-hexadecaen-4-yl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 138495777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).