[10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide

C36H14F10N4 — CID 162558205

IUPAC[10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide
SMILESN#C/N=c1\c2cc(C3=CC(C(F)(F)F)C(F)C(F)=C3)ccc2c2cc3c(cc12)/c(=N/C#N)c1cc(-c2cc(F)c(F)c(C(F)(F)F)c2)ccc13
InChIInChI=1S/C36H14F10N4/c37-29-9-17(7-27(31(29)39)35(41,42)43)15-1-3-19-21-11-22-20-4-2-16(18-8-28(36(44,45)46)32(40)30(38)10-18)6-24(20)34(50-14-48)26(22)12-25(21)33(49-13-47)23(19)5-15/h1-12,27,31H/b49-33+,50-34+
InChIKeyLSVVENNKRDGSAK-KWAQGTMGSA-N
MW692.52 g/mol
LogP9.67
Rot. Bonds2

About [10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide

[10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide (PubChem CID 162558205) has the molecular formula C36H14F10N4 and a molecular weight of 692.52 g/mol. Its IUPAC name is [10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide
PubChem CID162558205
Molecular FormulaC36H14F10N4
Molecular Weight692.52 g/mol
Exact Mass692.11
IUPAC Name[10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide
SMILESN#C/N=c1\c2cc(C3=CC(C(F)(F)F)C(F)C(F)=C3)ccc2c2cc3c(cc12)/c(=N/C#N)c1cc(-c2cc(F)c(F)c(C(F)(F)F)c2)ccc13
InChIInChI=1S/C36H14F10N4/c37-29-9-17(7-27(31(29)39)35(41,42)43)15-1-3-19-21-11-22-20-4-2-16(18-8-28(36(44,45)46)32(40)30(38)10-18)6-24(20)34(50-14-48)26(22)12-25(21)33(49-13-47)23(19)5-15/h1-12,27,31H/b49-33+,50-34+
InChIKeyLSVVENNKRDGSAK-KWAQGTMGSA-N
XLogP9.67
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.52
LogP ≤ 59.67
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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Related Compounds

[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
[6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 162567490
[(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123966900
[10-cyanoimino-2,8-bis(trifluoromethyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide
CID 90206169
[2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91363734
[2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91155803
(10-cyanoimino-2,8-dinaphthalen-2-ylindeno[2,1-b]fluoren-12-ylidene)cyanamide
CID 88884274
[13-cyanoimino-6-[3,5-difluoro-4-(trifluoromethyl)phenyl]-16-[3-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide
CID 146396229
[(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123831706
[(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123218612
10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine
CID 58518254
[20-cyanoimino-7,17-bis[2-fluoro-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]cyanamide
CID 87431353

Frequently Asked Questions

What is the IUPAC name of [10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide (CID 162558205) is [10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide is N#C/N=c1\c2cc(C3=CC(C(F)(F)F)C(F)C(F)=C3)ccc2c2cc3c(cc12)/c(=N/C#N)c1cc(-c2cc(F)c(F)c(C(F)(F)F)c2)ccc13.
What is the InChIKey of [10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide?
The InChIKey is LSVVENNKRDGSAK-KWAQGTMGSA-N. The full InChI is InChI=1S/C36H14F10N4/c37-29-9-17(7-27(31(29)39)35(41,42)43)15-1-3-19-21-11-22-20-4-2-16(18-8-28(36(44,45)46)32(40)30(38)10-18)6-24(20)34(50-14-48)26(22)12-25(21)33(49-13-47)23(19)5-15/h1-12,27,31H/b49-33+,50-34+.
What are the key properties of [10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide?
[10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide has a molecular weight of 692.52 g/mol, XLogP of 9.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-cyanoimino-2-[4,5-difluoro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-8-[3,4-difluoro-5-(trifluoromethyl)phenyl]indeno[2,1-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 162558205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).