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

C49H37N3 — CID 142504632

IUPAC2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccc(C4=NC(c5ccccc5)N=C(c5cccc(-c6ccccc6)c5)N4)cc32)c2ccccc21
InChIInChI=1S/C49H37N3/c1-48(2)40-24-11-13-26-42(40)49(43-27-14-12-25-41(43)48)39-23-10-9-22-37(39)38-29-28-36(31-44(38)49)47-51-45(33-18-7-4-8-19-33)50-46(52-47)35-21-15-20-34(30-35)32-16-5-3-6-17-32/h3-31,45H,1-2H3,(H,50,51,52)
InChIKeyRJVSHDGQWFXUCE-UHFFFAOYSA-N
MW667.86 g/mol
LogP10.85
Rot. Bonds4

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

2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine (PubChem CID 142504632) has the molecular formula C49H37N3 and a molecular weight of 667.86 g/mol. Its IUPAC name is 2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
PubChem CID142504632
Molecular FormulaC49H37N3
Molecular Weight667.86 g/mol
Exact Mass667.30
IUPAC Name2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccc(C4=NC(c5ccccc5)N=C(c5cccc(-c6ccccc6)c5)N4)cc32)c2ccccc21
InChIInChI=1S/C49H37N3/c1-48(2)40-24-11-13-26-42(40)49(43-27-14-12-25-41(43)48)39-23-10-9-22-37(39)38-29-28-36(31-44(38)49)47-51-45(33-18-7-4-8-19-33)50-46(52-47)35-21-15-20-34(30-35)32-16-5-3-6-17-32/h3-31,45H,1-2H3,(H,50,51,52)
InChIKeyRJVSHDGQWFXUCE-UHFFFAOYSA-N
XLogP10.85
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.86
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 152940475
3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline
CID 146495382
2'-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263428
4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 139400710
2,4-diphenyl-6-[3-(7-pyridin-3-ylspiro[fluorene-9,9'-xanthene]-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 129263235
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
4-[3-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N,N-diphenylaniline
CID 146247412
2,4,6-tris(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 118543950
2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
CID 145110825
CID 140720702
CID 140720702
2'-[3-[2,6-bis(4-fluorophenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263672
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine (CID 142504632) is 2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(C4=NC(c5ccccc5)N=C(c5cccc(-c6ccccc6)c5)N4)cc32)c2ccccc21.
What is the InChIKey of 2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine?
The InChIKey is RJVSHDGQWFXUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3/c1-48(2)40-24-11-13-26-42(40)49(43-27-14-12-25-41(43)48)39-23-10-9-22-37(39)38-29-28-36(31-44(38)49)47-51-45(33-18-7-4-8-19-33)50-46(52-47)35-21-15-20-34(30-35)32-16-5-3-6-17-32/h3-31,45H,1-2H3,(H,50,51,52).
What are the key properties of 2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine?
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 667.86 g/mol, XLogP of 10.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 142504632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).