[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide

C48H26F6N6 — CID 172917897

About [(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide

[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide (PubChem CID 172917897) has the molecular formula C48H26F6N6 and a molecular weight of 800.77 g/mol. Its IUPAC name is [(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide.

Molecular Properties

• Compound Name: [(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide
• PubChem CID: 172917897
• Molecular Formula: C48H26F6N6
• Molecular Weight: 800.77 g/mol
• Exact Mass: 800.21
• IUPAC Name: [(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide
• SMILES: [C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)cc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4c3nc12
• InChI: InChI=1S/C48H26F6N6/c1-25-4-8-27(9-5-25)34-22-39-40(23-36(34)28-10-6-26(2)7-11-28)44(60-56-3)46-43(39)58-45-41(57-24-55)37-20-33(29-12-16-31(17-13-29)47(49,50)51)35(21-38(37)42(45)59-46)30-14-18-32(19-15-30)48(52,53)54/h4-23H,1-2H3/b57-41+,60-44+
• InChIKey: RIKBDWPKUZZYGZ-NKJRQMLRSA-N
• XLogP: 12.40
• TPSA: 78.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.77
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide?

The IUPAC name of [(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide (CID 172917897) is [(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide.

What is the SMILES notation for [(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide?

The canonical SMILES for [(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)cc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4c3nc12.

What is the InChIKey of [(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide?

The InChIKey is RIKBDWPKUZZYGZ-NKJRQMLRSA-N. The full InChI is InChI=1S/C48H26F6N6/c1-25-4-8-27(9-5-25)34-22-39-40(23-36(34)28-10-6-26(2)7-11-28)44(60-56-3)46-43(39)58-45-41(57-24-55)37-20-33(29-12-16-31(17-13-29)47(49,50)51)35(21-38(37)42(45)59-46)30-14-18-32(19-15-30)48(52,53)54/h4-23H,1-2H3/b57-41+,60-44+.

What are the key properties of [(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide?

[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide has a molecular weight of 800.77 g/mol, XLogP of 12.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide is sourced from PubChem (CID 172917897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).