[(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide

C33H12F6N6 — CID 58013001

IUPAC[(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(F)c(F)c5)ccc4c3nc12
InChIInChI=1S/C33H12F6N6/c1-41-45-30-22-11-15(17-4-8-24(34)23(12-17)33(37,38)39)2-7-20(22)29-32(30)44-28-19-6-3-16(18-5-9-25(35)26(36)13-18)10-21(19)27(42-14-40)31(28)43-29/h2-13H/b42-27+,45-30+
InChIKeyDVHUMAOKDQTVDC-QRMZSVSJSA-N
MW606.49 g/mol
LogP7.85
Rot. Bonds2

About [(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide

[(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide (PubChem CID 58013001) has the molecular formula C33H12F6N6 and a molecular weight of 606.49 g/mol. Its IUPAC name is [(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide.

Molecular Properties

Compound Name[(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide
PubChem CID58013001
Molecular FormulaC33H12F6N6
Molecular Weight606.49 g/mol
Exact Mass606.10
IUPAC Name[(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(F)c(F)c5)ccc4c3nc12
InChIInChI=1S/C33H12F6N6/c1-41-45-30-22-11-15(17-4-8-24(34)23(12-17)33(37,38)39)2-7-20(22)29-32(30)44-28-19-6-3-16(18-5-9-25(35)26(36)13-18)10-21(19)27(42-14-40)31(28)43-29/h2-13H/b42-27+,45-30+
InChIKeyDVHUMAOKDQTVDC-QRMZSVSJSA-N
XLogP7.85
TPSA78.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.49
LogP ≤ 57.85
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)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide?
The IUPAC name of [(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide (CID 58013001) is [(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide.
What is the SMILES notation for [(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide?
The canonical SMILES for [(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(F)c(F)c5)ccc4c3nc12.
What is the InChIKey of [(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide?
The InChIKey is DVHUMAOKDQTVDC-QRMZSVSJSA-N. The full InChI is InChI=1S/C33H12F6N6/c1-41-45-30-22-11-15(17-4-8-24(34)23(12-17)33(37,38)39)2-7-20(22)29-32(30)44-28-19-6-3-16(18-5-9-25(35)26(36)13-18)10-21(19)27(42-14-40)31(28)43-29/h2-13H/b42-27+,45-30+.
What are the key properties of [(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide?
[(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide has a molecular weight of 606.49 g/mol, XLogP of 7.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(20E)-7-(3,4-difluorophenyl)-17-[4-fluoro-3-(trifluoromethyl)phenyl]-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide is sourced from PubChem (CID 58013001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).