[2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide

C58H28F6N8O4 — CID 160526574

IUPAC[2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C(Oc2ccc3cc(-c4cccc5c(OC6=C/C(=N\C#N)C(Oc7c(C(F)(F)F)ccc8ccccc78)=C/C6=N\C#N)c(C(F)(F)F)ccc45)ccc3c2)/C(=N/C#N)C=C1Oc1ccc2ccccc2c1
InChIInChI=1S/C58H28F6N8O4/c59-57(60,61)45-20-16-34-7-3-4-9-42(34)55(45)75-53-27-50(72-32-68)54(28-49(53)71-31-67)76-56-44-11-5-10-41(43(44)19-21-46(56)58(62,63)64)38-13-12-37-24-40(18-15-36(37)22-38)74-52-26-47(69-29-65)51(25-48(52)70-30-66)73-39-17-14-33-6-1-2-8-35(33)23-39/h1-28H/b69-47+,70-48+,71-49+,72-50+
InChIKeyQUZBPSDDPWCJNA-DOSQYZPPSA-N
MW1014.90 g/mol
LogP14.17
Rot. Bonds9

About [2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide

[2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 160526574) has the molecular formula C58H28F6N8O4 and a molecular weight of 1014.90 g/mol. Its IUPAC name is [2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID160526574
Molecular FormulaC58H28F6N8O4
Molecular Weight1014.90 g/mol
Exact Mass1014.21
IUPAC Name[2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C(Oc2ccc3cc(-c4cccc5c(OC6=C/C(=N\C#N)C(Oc7c(C(F)(F)F)ccc8ccccc78)=C/C6=N\C#N)c(C(F)(F)F)ccc45)ccc3c2)/C(=N/C#N)C=C1Oc1ccc2ccccc2c1
InChIInChI=1S/C58H28F6N8O4/c59-57(60,61)45-20-16-34-7-3-4-9-42(34)55(45)75-53-27-50(72-32-68)54(28-49(53)71-31-67)76-56-44-11-5-10-41(43(44)19-21-46(56)58(62,63)64)38-13-12-37-24-40(18-15-36(37)22-38)74-52-26-47(69-29-65)51(25-48(52)70-30-66)73-39-17-14-33-6-1-2-8-35(33)23-39/h1-28H/b69-47+,70-48+,71-49+,72-50+
InChIKeyQUZBPSDDPWCJNA-DOSQYZPPSA-N
XLogP14.17
TPSA181.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.90
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide (CID 160526574) is [2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide is N#C/N=C1\C=C(Oc2ccc3cc(-c4cccc5c(OC6=C/C(=N\C#N)C(Oc7c(C(F)(F)F)ccc8ccccc78)=C/C6=N\C#N)c(C(F)(F)F)ccc45)ccc3c2)/C(=N/C#N)C=C1Oc1ccc2ccccc2c1.
What is the InChIKey of [2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is QUZBPSDDPWCJNA-DOSQYZPPSA-N. The full InChI is InChI=1S/C58H28F6N8O4/c59-57(60,61)45-20-16-34-7-3-4-9-42(34)55(45)75-53-27-50(72-32-68)54(28-49(53)71-31-67)76-56-44-11-5-10-41(43(44)19-21-46(56)58(62,63)64)38-13-12-37-24-40(18-15-36(37)22-38)74-52-26-47(69-29-65)51(25-48(52)70-30-66)73-39-17-14-33-6-1-2-8-35(33)23-39/h1-28H/b69-47+,70-48+,71-49+,72-50+.
What are the key properties of [2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide?
[2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 1014.90 g/mol, XLogP of 14.17, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[6-[3,6-bis(cyanoimino)-4-naphthalen-2-yloxycyclohexa-1,4-dien-1-yl]oxynaphthalen-2-yl]-2-(trifluoromethyl)naphthalen-1-yl]oxy-4-cyanoimino-5-[2-(trifluoromethyl)naphthalen-1-yl]oxycyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 160526574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).