(2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile

C36H14F6N6 — CID 58012980

IUPAC(2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile
SMILES[C-]#[N+]/N=C1\c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C36H14F6N6/c1-44-28(17-43)29-26-15-20(18-3-9-22(10-4-18)35(37,38)39)7-13-24(26)30-33(29)46-31-25-14-8-21(16-27(25)32(48-45-2)34(31)47-30)19-5-11-23(12-6-19)36(40,41)42/h3-16H/b29-28-,48-32+
InChIKeyVARYFWIPQLARPE-WFYHEBLSSA-N
MW644.54 g/mol
LogP9.68
Rot. Bonds2

About (2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile

(2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile (PubChem CID 58012980) has the molecular formula C36H14F6N6 and a molecular weight of 644.54 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile
PubChem CID58012980
Molecular FormulaC36H14F6N6
Molecular Weight644.54 g/mol
Exact Mass644.12
IUPAC Name(2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile
SMILES[C-]#[N+]/N=C1\c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C36H14F6N6/c1-44-28(17-43)29-26-15-20(18-3-9-22(10-4-18)35(37,38)39)7-13-24(26)30-33(29)46-31-25-14-8-21(16-27(25)32(48-45-2)34(31)47-30)19-5-11-23(12-6-19)36(40,41)42/h3-16H/b29-28-,48-32+
InChIKeyVARYFWIPQLARPE-WFYHEBLSSA-N
XLogP9.68
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.54
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile?
The IUPAC name of (2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile (CID 58012980) is (2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile.
What is the SMILES notation for (2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile?
The canonical SMILES for (2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile is [C-]#[N+]/N=C1\c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1/C3=C(\C#N)[N+]#[C-].
What is the InChIKey of (2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile?
The InChIKey is VARYFWIPQLARPE-WFYHEBLSSA-N. The full InChI is InChI=1S/C36H14F6N6/c1-44-28(17-43)29-26-15-20(18-3-9-22(10-4-18)35(37,38)39)7-13-24(26)30-33(29)46-31-25-14-8-21(16-27(25)32(48-45-2)34(31)47-30)19-5-11-23(12-6-19)36(40,41)42/h3-16H/b29-28-,48-32+.
What are the key properties of (2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile?
(2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile has a molecular weight of 644.54 g/mol, XLogP of 9.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-7,17-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]acetonitrile is sourced from PubChem (CID 58012980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).