[(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide

C48H20F12N6 — CID 58012967

IUPAC[(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)cc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4c3nc12
InChIInChI=1S/C48H20F12N6/c1-62-66-42-38-21-34(26-8-16-30(17-9-26)48(58,59)60)33(25-6-14-29(15-7-25)47(55,56)57)20-37(38)41-44(42)65-40-36-19-32(24-4-12-28(13-5-24)46(52,53)54)31(18-35(36)39(63-22-61)43(40)64-41)23-2-10-27(11-3-23)45(49,50)51/h2-21H/b63-39+,66-42+
InChIKeyZKEYLUJIYXJNOC-LJOZBQMXSA-N
MW908.71 g/mol
LogP13.82
Rot. Bonds4

About [(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide

[(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide (PubChem CID 58012967) has the molecular formula C48H20F12N6 and a molecular weight of 908.71 g/mol. Its IUPAC name is [(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide.

Molecular Properties

Compound Name[(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide
PubChem CID58012967
Molecular FormulaC48H20F12N6
Molecular Weight908.71 g/mol
Exact Mass908.16
IUPAC Name[(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)cc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4c3nc12
InChIInChI=1S/C48H20F12N6/c1-62-66-42-38-21-34(26-8-16-30(17-9-26)48(58,59)60)33(25-6-14-29(15-7-25)47(55,56)57)20-37(38)41-44(42)65-40-36-19-32(24-4-12-28(13-5-24)46(52,53)54)31(18-35(36)39(63-22-61)43(40)64-41)23-2-10-27(11-3-23)45(49,50)51/h2-21H/b63-39+,66-42+
InChIKeyZKEYLUJIYXJNOC-LJOZBQMXSA-N
XLogP13.82
TPSA78.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.71
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide?
The IUPAC name of [(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide (CID 58012967) is [(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide.
What is the SMILES notation for [(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide?
The canonical SMILES for [(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)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-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide?
The InChIKey is ZKEYLUJIYXJNOC-LJOZBQMXSA-N. The full InChI is InChI=1S/C48H20F12N6/c1-62-66-42-38-21-34(26-8-16-30(17-9-26)48(58,59)60)33(25-6-14-29(15-7-25)47(55,56)57)20-37(38)41-44(42)65-40-36-19-32(24-4-12-28(13-5-24)46(52,53)54)31(18-35(36)39(63-22-61)43(40)64-41)23-2-10-27(11-3-23)45(49,50)51/h2-21H/b63-39+,66-42+.
What are the key properties of [(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide?
[(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide has a molecular weight of 908.71 g/mol, XLogP of 13.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide is sourced from PubChem (CID 58012967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).