4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile

C51H37N3 — CID 142504438

IUPAC4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(C5C=C(c6ccc(C#N)cc6)NC(c6ccccc6)=N5)cc4)cccc32)c2ccccc21
InChIInChI=1S/C51H37N3/c1-50(2)41-18-8-10-20-43(41)51(44-21-11-9-19-42(44)50)40-17-7-6-15-39(40)48-38(16-12-22-45(48)51)34-27-29-36(30-28-34)47-31-46(35-25-23-33(32-52)24-26-35)53-49(54-47)37-13-4-3-5-14-37/h3-31,47H,1-2H3,(H,53,54)
InChIKeyTXNVRDMGLBCFOM-UHFFFAOYSA-N
MW691.88 g/mol
LogP11.36
Rot. Bonds4

About 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile

4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile (PubChem CID 142504438) has the molecular formula C51H37N3 and a molecular weight of 691.88 g/mol. Its IUPAC name is 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile
PubChem CID142504438
Molecular FormulaC51H37N3
Molecular Weight691.88 g/mol
Exact Mass691.30
IUPAC Name4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(C5C=C(c6ccc(C#N)cc6)NC(c6ccccc6)=N5)cc4)cccc32)c2ccccc21
InChIInChI=1S/C51H37N3/c1-50(2)41-18-8-10-20-43(41)51(44-21-11-9-19-42(44)50)40-17-7-6-15-39(40)48-38(16-12-22-45(48)51)34-27-29-36(30-28-34)47-31-46(35-25-23-33(32-52)24-26-35)53-49(54-47)37-13-4-3-5-14-37/h3-31,47H,1-2H3,(H,53,54)
InChIKeyTXNVRDMGLBCFOM-UHFFFAOYSA-N
XLogP11.36
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 511.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 139314510
3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile
CID 142504387
3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 166995915
2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
CID 145110825
3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)benzonitrile
CID 146495516
2-[5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 146495104
CID 146184516
CID 146184516
4-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-2-phenylpyrimidin-4-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 158050796
4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-1,4-dihydropyrimidine
CID 130378906
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 153302560
10-phenyl-2'-[2-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263552
2-[2-[4-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 135247214

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile (CID 142504438) is 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile is CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(C5C=C(c6ccc(C#N)cc6)NC(c6ccccc6)=N5)cc4)cccc32)c2ccccc21.
What is the InChIKey of 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile?
The InChIKey is TXNVRDMGLBCFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3/c1-50(2)41-18-8-10-20-43(41)51(44-21-11-9-19-42(44)50)40-17-7-6-15-39(40)48-38(16-12-22-45(48)51)34-27-29-36(30-28-34)47-31-46(35-25-23-33(32-52)24-26-35)53-49(54-47)37-13-4-3-5-14-37/h3-31,47H,1-2H3,(H,53,54).
What are the key properties of 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile?
4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile has a molecular weight of 691.88 g/mol, XLogP of 11.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 142504438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).