[(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide

C34H14F6N6O2 — CID 58013023

IUPAC[(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(OC(F)(F)F)cc5)ccc4c3nc12
InChIInChI=1S/C34H14F6N6O2/c1-42-46-30-26-15-20(18-4-10-22(11-5-18)48-34(38,39)40)7-13-24(26)29-32(30)45-28-23-12-6-19(14-25(23)27(43-16-41)31(28)44-29)17-2-8-21(9-3-17)47-33(35,36)37/h2-15H/b43-27+,46-30+
InChIKeyPAURXNIPMVFKML-FJCCIWSHSA-N
MW652.51 g/mol
LogP8.21
Rot. Bonds4

About [(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide

[(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide (PubChem CID 58013023) has the molecular formula C34H14F6N6O2 and a molecular weight of 652.51 g/mol. Its IUPAC name is [(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide.

Molecular Properties

Compound Name[(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
PubChem CID58013023
Molecular FormulaC34H14F6N6O2
Molecular Weight652.51 g/mol
Exact Mass652.11
IUPAC Name[(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(OC(F)(F)F)cc5)ccc4c3nc12
InChIInChI=1S/C34H14F6N6O2/c1-42-46-30-26-15-20(18-4-10-22(11-5-18)48-34(38,39)40)7-13-24(26)29-32(30)45-28-23-12-6-19(14-25(23)27(43-16-41)31(28)44-29)17-2-8-21(9-3-17)47-33(35,36)37/h2-15H/b43-27+,46-30+
InChIKeyPAURXNIPMVFKML-FJCCIWSHSA-N
XLogP8.21
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.51
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?
The IUPAC name of [(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide (CID 58013023) is [(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide.
What is the SMILES notation for [(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?
The canonical SMILES for [(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(OC(F)(F)F)cc5)ccc4c3nc12.
What is the InChIKey of [(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?
The InChIKey is PAURXNIPMVFKML-FJCCIWSHSA-N. The full InChI is InChI=1S/C34H14F6N6O2/c1-42-46-30-26-15-20(18-4-10-22(11-5-18)48-34(38,39)40)7-13-24(26)29-32(30)45-28-23-12-6-19(14-25(23)27(43-16-41)31(28)44-29)17-2-8-21(9-3-17)47-33(35,36)37/h2-15H/b43-27+,46-30+.
What are the key properties of [(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?
[(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide has a molecular weight of 652.51 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(20E)-20-isocyanoimino-7,17-bis[4-(trifluoromethoxy)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide is sourced from PubChem (CID 58013023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).