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

C49H33N5 — CID 147345322

IUPAC2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESCc1ccc2c(c1)-c1cc(C)ccc1C21c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2C#N)c2ccccc21
InChIInChI=1S/C49H33N5/c1-31-21-24-39-37(27-31)38-28-32(2)22-25-40(38)49(39)41-17-9-11-19-44(41)54(45-20-12-10-18-42(45)49)43-26-23-35(29-36(43)30-50)48-52-46(33-13-5-3-6-14-33)51-47(53-48)34-15-7-4-8-16-34/h3-29H,1-2H3
InChIKeyDEHWUSFRUKJLBN-UHFFFAOYSA-N
MW691.84 g/mol
LogP11.51
Rot. Bonds4

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

2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 147345322) has the molecular formula C49H33N5 and a molecular weight of 691.84 g/mol. Its IUPAC name is 2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
PubChem CID147345322
Molecular FormulaC49H33N5
Molecular Weight691.84 g/mol
Exact Mass691.27
IUPAC Name2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESCc1ccc2c(c1)-c1cc(C)ccc1C21c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2C#N)c2ccccc21
InChIInChI=1S/C49H33N5/c1-31-21-24-39-37(27-31)38-28-32(2)22-25-40(38)49(39)41-17-9-11-19-44(41)54(45-20-12-10-18-42(45)49)43-26-23-35(29-36(43)30-50)48-52-46(33-13-5-3-6-14-33)51-47(53-48)34-15-7-4-8-16-34/h3-29H,1-2H3
InChIKeyDEHWUSFRUKJLBN-UHFFFAOYSA-N
XLogP11.51
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.84
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylphenyl)-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 171844757
2-(4-methylphenyl)-4-phenyl-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-yl-1,3,5-triazine
CID 134253394
2-spiro[acridine-9,9'-fluorene]-10-yl-5-(4-spiro[acridine-9,9'-fluorene]-10-yl-3-pyridinyl)benzonitrile
CID 139523775
2-(5',5'-diphenylspiro[acridine-9,10'-benzo[b][1]benzosiline]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,4-dicarbonitrile
CID 149278610
10-phenyl-3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 139521203
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile
CID 152865534
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-diphenyl-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-triazine
CID 130261102
2-[9,9-bis(2-methylphenyl)fluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 139566173
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 158956061
2-(10'-dibenzofuran-2-ylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 154591314
3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 153302526

Frequently Asked Questions

What is the IUPAC name of 2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 147345322) is 2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is Cc1ccc2c(c1)-c1cc(C)ccc1C21c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2C#N)c2ccccc21.
What is the InChIKey of 2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is DEHWUSFRUKJLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N5/c1-31-21-24-39-37(27-31)38-28-32(2)22-25-40(38)49(39)41-17-9-11-19-44(41)54(45-20-12-10-18-42(45)49)43-26-23-35(29-36(43)30-50)48-52-46(33-13-5-3-6-14-33)51-47(53-48)34-15-7-4-8-16-34/h3-29H,1-2H3.
What are the key properties of 2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 691.84 g/mol, XLogP of 11.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 147345322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).