[6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide

C32H20F2N4 — CID 130459802

IUPAC[6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESC=C(C)C1=CC2/C(=N\C#N)c3cc4c(cc3C2(C)C=C1)/C(=N/C#N)c1cc(-c2ccc(F)c(F)c2)ccc1-4
InChIInChI=1S/C32H20F2N4/c1-17(2)18-8-9-32(3)26-14-24-22(13-25(26)31(38-16-36)27(32)11-18)21-6-4-19(10-23(21)30(24)37-15-35)20-5-7-28(33)29(34)12-20/h4-14,27H,1H2,2-3H3/b37-30+,38-31-
InChIKeyIGTXQYPCCDRHIN-ZBEDZSNTSA-N
MW498.54 g/mol
LogP7.16
Rot. Bonds2

About [6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide

[6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 130459802) has the molecular formula C32H20F2N4 and a molecular weight of 498.54 g/mol. Its IUPAC name is [6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID130459802
Molecular FormulaC32H20F2N4
Molecular Weight498.54 g/mol
Exact Mass498.17
IUPAC Name[6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESC=C(C)C1=CC2/C(=N\C#N)c3cc4c(cc3C2(C)C=C1)/C(=N/C#N)c1cc(-c2ccc(F)c(F)c2)ccc1-4
InChIInChI=1S/C32H20F2N4/c1-17(2)18-8-9-32(3)26-14-24-22(13-25(26)31(38-16-36)27(32)11-18)21-6-4-19(10-23(21)30(24)37-15-35)20-5-7-28(33)29(34)12-20/h4-14,27H,1H2,2-3H3/b37-30+,38-31-
InChIKeyIGTXQYPCCDRHIN-ZBEDZSNTSA-N
XLogP7.16
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 130459802) is [6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide is C=C(C)C1=CC2/C(=N\C#N)c3cc4c(cc3C2(C)C=C1)/C(=N/C#N)c1cc(-c2ccc(F)c(F)c2)ccc1-4.
What is the InChIKey of [6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is IGTXQYPCCDRHIN-ZBEDZSNTSA-N. The full InChI is InChI=1S/C32H20F2N4/c1-17(2)18-8-9-32(3)26-14-24-22(13-25(26)31(38-16-36)27(32)11-18)21-6-4-19(10-23(21)30(24)37-15-35)20-5-7-28(33)29(34)12-20/h4-14,27H,1H2,2-3H3/b37-30+,38-31-.
What are the key properties of [6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 498.54 g/mol, XLogP of 7.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyanoimino-2-(3,4-difluorophenyl)-10a-methyl-8-prop-1-en-2-yl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 130459802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).