3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C44H30N4 — CID 153302526

IUPAC3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4nc(-c5ccccc5)nc(-c5cccc(C#N)c5)n4)ccc32)c2ccccc21
InChIInChI=1S/C44H30N4/c1-43(2)36-19-8-10-21-38(36)44(39-22-11-9-20-37(39)43)34-18-7-6-17-32(34)33-26-31(23-24-35(33)44)42-47-40(29-14-4-3-5-15-29)46-41(48-42)30-16-12-13-28(25-30)27-45/h3-26H,1-2H3
InChIKeyMRNPEKNIZYQLEY-UHFFFAOYSA-N
MW614.75 g/mol
LogP9.75
Rot. Bonds3

About 3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 153302526) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
PubChem CID153302526
Molecular FormulaC44H30N4
Molecular Weight614.75 g/mol
Exact Mass614.25
IUPAC Name3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4nc(-c5ccccc5)nc(-c5cccc(C#N)c5)n4)ccc32)c2ccccc21
InChIInChI=1S/C44H30N4/c1-43(2)36-19-8-10-21-38(36)44(39-22-11-9-20-37(39)43)34-18-7-6-17-32(34)33-26-31(23-24-35(33)44)42-47-40(29-14-4-3-5-15-29)46-41(48-42)30-16-12-13-28(25-30)27-45/h3-26H,1-2H3
InChIKeyMRNPEKNIZYQLEY-UHFFFAOYSA-N
XLogP9.75
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-phenylpyrimidin-4-yl]benzonitrile;3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenylpyrimidin-4-yl]benzonitrile;3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidin-4-yl]benzonitrile;3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 161251702
3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile
CID 153302675
2-[3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166995942
3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 166995533
4-[4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazin-2-yl]benzonitrile
CID 130261181
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142504402
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146494836
7-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 152784845
4-[4-(4-cyanophenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazin-2-yl]benzonitrile
CID 130269041
3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 166995915
9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 162775792
6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 162776047

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 153302526) is 3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is CC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4nc(-c5ccccc5)nc(-c5cccc(C#N)c5)n4)ccc32)c2ccccc21.
What is the InChIKey of 3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is MRNPEKNIZYQLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4/c1-43(2)36-19-8-10-21-38(36)44(39-22-11-9-20-37(39)43)34-18-7-6-17-32(34)33-26-31(23-24-35(33)44)42-47-40(29-14-4-3-5-15-29)46-41(48-42)30-16-12-13-28(25-30)27-45/h3-26H,1-2H3.
What are the key properties of 3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 614.75 g/mol, XLogP of 9.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 153302526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).