[8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide

C39H18F12N4 — CID 139501530

IUPAC[8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESCC1C(c2ccc3c(c2)/c(=N/C#N)c2cc4c(cc23)/c(=N/C#N)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc24)=CC(C(F)(F)F)=CC1C(F)(F)F
InChIInChI=1S/C39H18F12N4/c1-17-26(11-23(38(46,47)48)12-33(17)39(49,50)51)19-3-5-25-28-14-31-27(13-32(28)35(55-16-53)30(25)9-19)24-4-2-18(8-29(24)34(31)54-15-52)20-6-21(36(40,41)42)10-22(7-20)37(43,44)45/h2-14,17,33H,1H3/b54-34+,55-35-
InChIKeyHZITWHCZLPIOMZ-GUMYBELSSA-N
MW770.58 g/mol
LogP11.34
Rot. Bonds2

About [8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide

[8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 139501530) has the molecular formula C39H18F12N4 and a molecular weight of 770.58 g/mol. Its IUPAC name is [8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID139501530
Molecular FormulaC39H18F12N4
Molecular Weight770.58 g/mol
Exact Mass770.13
IUPAC Name[8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESCC1C(c2ccc3c(c2)/c(=N/C#N)c2cc4c(cc23)/c(=N/C#N)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc24)=CC(C(F)(F)F)=CC1C(F)(F)F
InChIInChI=1S/C39H18F12N4/c1-17-26(11-23(38(46,47)48)12-33(17)39(49,50)51)19-3-5-25-28-14-31-27(13-32(28)35(55-16-53)30(25)9-19)24-4-2-18(8-29(24)34(31)54-15-52)20-6-21(36(40,41)42)10-22(7-20)37(43,44)45/h2-14,17,33H,1H3/b54-34+,55-35-
InChIKeyHZITWHCZLPIOMZ-GUMYBELSSA-N
XLogP11.34
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.58
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 139501530) is [8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is CC1C(c2ccc3c(c2)/c(=N/C#N)c2cc4c(cc23)/c(=N/C#N)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc24)=CC(C(F)(F)F)=CC1C(F)(F)F.
What is the InChIKey of [8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is HZITWHCZLPIOMZ-GUMYBELSSA-N. The full InChI is InChI=1S/C39H18F12N4/c1-17-26(11-23(38(46,47)48)12-33(17)39(49,50)51)19-3-5-25-28-14-31-27(13-32(28)35(55-16-53)30(25)9-19)24-4-2-18(8-29(24)34(31)54-15-52)20-6-21(36(40,41)42)10-22(7-20)37(43,44)45/h2-14,17,33H,1H3/b54-34+,55-35-.
What are the key properties of [8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 770.58 g/mol, XLogP of 11.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 139501530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).