[(20E)-20-isocyanoimino-6,16-bis[4-(trifluoromethyl)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

C34H14F6N6 — CID 58012968

IUPAC[(20E)-20-isocyanoimino-6,16-bis[4-(trifluoromethyl)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\c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c2nc3/c(=N/C#N)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4c3nc12
InChIInChI=1S/C34H14F6N6/c1-42-46-30-24-13-7-20(18-4-10-22(11-5-18)34(38,39)40)15-26(24)29-32(30)45-28-25-14-19(17-2-8-21(9-3-17)33(35,36)37)6-12-23(25)27(43-16-41)31(28)44-29/h2-15H/b43-27+,46-30+
InChIKeyVXDHKDMYKJSRTO-FJCCIWSHSA-N
MW620.52 g/mol
LogP8.45
Rot. Bonds2

About [(20E)-20-isocyanoimino-6,16-bis[4-(trifluoromethyl)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-6,16-bis[4-(trifluoromethyl)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 58012968) has the molecular formula C34H14F6N6 and a molecular weight of 620.52 g/mol. Its IUPAC name is [(20E)-20-isocyanoimino-6,16-bis[4-(trifluoromethyl)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-6,16-bis[4-(trifluoromethyl)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 CID58012968
Molecular FormulaC34H14F6N6
Molecular Weight620.52 g/mol
Exact Mass620.12
IUPAC Name[(20E)-20-isocyanoimino-6,16-bis[4-(trifluoromethyl)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\c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c2nc3/c(=N/C#N)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4c3nc12
InChIInChI=1S/C34H14F6N6/c1-42-46-30-24-13-7-20(18-4-10-22(11-5-18)34(38,39)40)15-26(24)29-32(30)45-28-25-14-19(17-2-8-21(9-3-17)33(35,36)37)6-12-23(25)27(43-16-41)31(28)44-29/h2-15H/b43-27+,46-30+
InChIKeyVXDHKDMYKJSRTO-FJCCIWSHSA-N
XLogP8.45
TPSA78.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.52
LogP ≤ 58.45
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-6,16-bis[4-(trifluoromethyl)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-6,16-bis[4-(trifluoromethyl)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 58012968) is [(20E)-20-isocyanoimino-6,16-bis[4-(trifluoromethyl)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-6,16-bis[4-(trifluoromethyl)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-6,16-bis[4-(trifluoromethyl)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\c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c2nc3/c(=N/C#N)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4c3nc12.
What is the InChIKey of [(20E)-20-isocyanoimino-6,16-bis[4-(trifluoromethyl)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 VXDHKDMYKJSRTO-FJCCIWSHSA-N. The full InChI is InChI=1S/C34H14F6N6/c1-42-46-30-24-13-7-20(18-4-10-22(11-5-18)34(38,39)40)15-26(24)29-32(30)45-28-25-14-19(17-2-8-21(9-3-17)33(35,36)37)6-12-23(25)27(43-16-41)31(28)44-29/h2-15H/b43-27+,46-30+.
What are the key properties of [(20E)-20-isocyanoimino-6,16-bis[4-(trifluoromethyl)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-6,16-bis[4-(trifluoromethyl)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 620.52 g/mol, XLogP of 8.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(20E)-20-isocyanoimino-6,16-bis[4-(trifluoromethyl)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 58012968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).