[(20E)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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

C40H6F14N6 — CID 58012975

IUPAC[(20E)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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(-c3c(F)c(F)c4c(F)c(F)c(F)c(F)c4c3F)ccc2c2nc3/c(=N\C#N)c4cc(-c5c(F)c(F)c6c(F)c(F)c(F)c(F)c6c5F)ccc4c3nc12
InChIInChI=1S/C40H6F14N6/c1-56-60-38-14-7-10(16-22(42)18-20(26(46)24(16)44)30(50)34(54)32(52)28(18)48)3-5-12(14)37-40(38)59-36-11-4-2-9(6-13(11)35(57-8-55)39(36)58-37)15-21(41)17-19(25(45)23(15)43)29(49)33(53)31(51)27(17)47/h2-7H/b57-35-,60-38+
InChIKeyZWHGMANKQZPHDN-GMKYOBGFSA-N
MW836.50 g/mol
LogP10.67
Rot. Bonds2

About [(20E)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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 58012975) has the molecular formula C40H6F14N6 and a molecular weight of 836.50 g/mol. Its IUPAC name is [(20E)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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 CID58012975
Molecular FormulaC40H6F14N6
Molecular Weight836.50 g/mol
Exact Mass836.04
IUPAC Name[(20E)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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(-c3c(F)c(F)c4c(F)c(F)c(F)c(F)c4c3F)ccc2c2nc3/c(=N\C#N)c4cc(-c5c(F)c(F)c6c(F)c(F)c(F)c(F)c6c5F)ccc4c3nc12
InChIInChI=1S/C40H6F14N6/c1-56-60-38-14-7-10(16-22(42)18-20(26(46)24(16)44)30(50)34(54)32(52)28(18)48)3-5-12(14)37-40(38)59-36-11-4-2-9(6-13(11)35(57-8-55)39(36)58-37)15-21(41)17-19(25(45)23(15)43)29(49)33(53)31(51)27(17)47/h2-7H/b57-35-,60-38+
InChIKeyZWHGMANKQZPHDN-GMKYOBGFSA-N
XLogP10.67
TPSA78.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.50
LogP ≤ 510.67
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(20E)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(20E)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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 58012975) is [(20E)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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(-c3c(F)c(F)c4c(F)c(F)c(F)c(F)c4c3F)ccc2c2nc3/c(=N\C#N)c4cc(-c5c(F)c(F)c6c(F)c(F)c(F)c(F)c6c5F)ccc4c3nc12.
What is the InChIKey of [(20E)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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 ZWHGMANKQZPHDN-GMKYOBGFSA-N. The full InChI is InChI=1S/C40H6F14N6/c1-56-60-38-14-7-10(16-22(42)18-20(26(46)24(16)44)30(50)34(54)32(52)28(18)48)3-5-12(14)37-40(38)59-36-11-4-2-9(6-13(11)35(57-8-55)39(36)58-37)15-21(41)17-19(25(45)23(15)43)29(49)33(53)31(51)27(17)47/h2-7H/b57-35-,60-38+.
What are the key properties of [(20E)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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 836.50 g/mol, XLogP of 10.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(20E)-7,17-bis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-20-isocyanoimino-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 58012975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).