7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile

C47H31NS — CID 146215768

IUPAC7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
SMILESC=C(c1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cc(C#N)ccc1-2)c1ccccc1/C(=C1/C=CC=CC1)c1ccccc1
InChIInChI=1S/C47H31NS/c1-31(36-18-8-9-19-39(36)46(33-14-4-2-5-15-33)34-16-6-3-7-17-34)35-25-27-38-37-26-24-32(30-48)28-42(37)47(43(38)29-35)40-20-10-12-22-44(40)49-45-23-13-11-21-41(45)47/h2-16,18-29H,1,17H2/b46-34-
InChIKeyWNNHABWZRPDGQF-WQQAWFGESA-N
MW641.84 g/mol
LogP11.77
Rot. Bonds4

About 7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile

7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile (PubChem CID 146215768) has the molecular formula C47H31NS and a molecular weight of 641.84 g/mol. Its IUPAC name is 7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile.

Molecular Properties

Compound Name7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
PubChem CID146215768
Molecular FormulaC47H31NS
Molecular Weight641.84 g/mol
Exact Mass641.22
IUPAC Name7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
SMILESC=C(c1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cc(C#N)ccc1-2)c1ccccc1/C(=C1/C=CC=CC1)c1ccccc1
InChIInChI=1S/C47H31NS/c1-31(36-18-8-9-19-39(36)46(33-14-4-2-5-15-33)34-16-6-3-7-17-34)35-25-27-38-37-26-24-32(30-48)28-42(37)47(43(38)29-35)40-20-10-12-22-44(40)49-45-23-13-11-21-41(45)47/h2-16,18-29H,1,17H2/b46-34-
InChIKeyWNNHABWZRPDGQF-WQQAWFGESA-N
XLogP11.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.84
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 146362213
(7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
CID 171588909
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362830
9-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphthalen-2-ylethenyl)phenyl]methyl]-2-methyl-9-phenylfluorene
CID 145384369
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
CID 139476204
4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 139476222
5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 146362219
7'-chloro-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 154935196
4-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]naphthalene-1-carbonitrile;4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]naphthalene-1-carbonitrile;4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]naphthalen-1-yl]benzonitrile;7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 158608993
2'-bromo-9,9'-spirobi[fluorene]-2-carbonitrile
CID 118260232
2,7-dimethyl-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
CID 118408607

Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile?
The IUPAC name of 7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile (CID 146215768) is 7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile.
What is the SMILES notation for 7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile?
The canonical SMILES for 7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile is C=C(c1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cc(C#N)ccc1-2)c1ccccc1/C(=C1/C=CC=CC1)c1ccccc1.
What is the InChIKey of 7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile?
The InChIKey is WNNHABWZRPDGQF-WQQAWFGESA-N. The full InChI is InChI=1S/C47H31NS/c1-31(36-18-8-9-19-39(36)46(33-14-4-2-5-15-33)34-16-6-3-7-17-34)35-25-27-38-37-26-24-32(30-48)28-42(37)47(43(38)29-35)40-20-10-12-22-44(40)49-45-23-13-11-21-41(45)47/h2-16,18-29H,1,17H2/b46-34-.
What are the key properties of 7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile?
7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile has a molecular weight of 641.84 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile is sourced from PubChem (CID 146215768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).