[3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide

C40H30F6N4 — CID 139501365

IUPAC[3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide
SMILESC=C/C=C(\C=C/CC(/C=C\C)=C/c1cc2cc3/c(=N/C#N)c4cc(/C(=C/C=C(\C=C)C(F)(F)F)CC)ccc4c3cc2/c1=N\C#N)C(F)(F)F
InChIInChI=1S/C40H30F6N4/c1-5-10-25(12-9-13-31(11-6-2)40(44,45)46)18-29-19-28-21-36-34(22-33(28)37(29)49-23-47)32-17-15-27(20-35(32)38(36)50-24-48)26(7-3)14-16-30(8-4)39(41,42)43/h5-6,8-11,13-22H,2,4,7,12H2,1,3H3/b10-5-,13-9-,25-18+,26-14+,30-16+,31-11+,49-37-,50-38+
InChIKeyANRHYHZQDMFGEN-HEGKAKGMSA-N
MW680.70 g/mol
LogP10.83
Rot. Bonds10

About [3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide

[3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide (PubChem CID 139501365) has the molecular formula C40H30F6N4 and a molecular weight of 680.70 g/mol. Its IUPAC name is [3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide.

Molecular Properties

Compound Name[3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide
PubChem CID139501365
Molecular FormulaC40H30F6N4
Molecular Weight680.70 g/mol
Exact Mass680.24
IUPAC Name[3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide
SMILESC=C/C=C(\C=C/CC(/C=C\C)=C/c1cc2cc3/c(=N/C#N)c4cc(/C(=C/C=C(\C=C)C(F)(F)F)CC)ccc4c3cc2/c1=N\C#N)C(F)(F)F
InChIInChI=1S/C40H30F6N4/c1-5-10-25(12-9-13-31(11-6-2)40(44,45)46)18-29-19-28-21-36-34(22-33(28)37(29)49-23-47)32-17-15-27(20-35(32)38(36)50-24-48)26(7-3)14-16-30(8-4)39(41,42)43/h5-6,8-11,13-22H,2,4,7,12H2,1,3H3/b10-5-,13-9-,25-18+,26-14+,30-16+,31-11+,49-37-,50-38+
InChIKeyANRHYHZQDMFGEN-HEGKAKGMSA-N
XLogP10.83
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide?
The IUPAC name of [3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide (CID 139501365) is [3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide.
What is the SMILES notation for [3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide?
The canonical SMILES for [3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide is C=C/C=C(\C=C/CC(/C=C\C)=C/c1cc2cc3/c(=N/C#N)c4cc(/C(=C/C=C(\C=C)C(F)(F)F)CC)ccc4c3cc2/c1=N\C#N)C(F)(F)F.
What is the InChIKey of [3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide?
The InChIKey is ANRHYHZQDMFGEN-HEGKAKGMSA-N. The full InChI is InChI=1S/C40H30F6N4/c1-5-10-25(12-9-13-31(11-6-2)40(44,45)46)18-29-19-28-21-36-34(22-33(28)37(29)49-23-47)32-17-15-27(20-35(32)38(36)50-24-48)26(7-3)14-16-30(8-4)39(41,42)43/h5-6,8-11,13-22H,2,4,7,12H2,1,3H3/b10-5-,13-9-,25-18+,26-14+,30-16+,31-11+,49-37-,50-38+.
What are the key properties of [3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide?
[3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide has a molecular weight of 680.70 g/mol, XLogP of 10.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyanoimino-2-[(1Z,4Z,6E)-2-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-1,4,6,8-tetraenyl]-7-[(3E,5E)-6-(trifluoromethyl)octa-3,5,7-trien-3-yl]cyclopenta[b]fluoren-9-ylidene]cyanamide is sourced from PubChem (CID 139501365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).