2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine

C51H33N3 — CID 163999100

IUPAC2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine
SMILESC1=Cc2cc(C3=NC(c4ccccc4)N=C(c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5cc6ccccc6cc54)N3)cc3cccc(c23)C1
InChIInChI=1S/C51H33N3/c1-2-12-32(13-3-1)48-52-49(54-50(53-48)38-26-35-18-10-16-31-17-11-19-36(27-38)47(31)35)37-24-25-41-39-20-6-8-22-43(39)51(45(41)30-37)44-23-9-7-21-40(44)42-28-33-14-4-5-15-34(33)29-46(42)51/h1-16,18-30,48H,17H2,(H,52,53,54)
InChIKeyPKJAKLBHLCWOAJ-UHFFFAOYSA-N
MW687.85 g/mol
LogP11.40
Rot. Bonds3

About 2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine

2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine (PubChem CID 163999100) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine
PubChem CID163999100
Molecular FormulaC51H33N3
Molecular Weight687.85 g/mol
Exact Mass687.27
IUPAC Name2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine
SMILESC1=Cc2cc(C3=NC(c4ccccc4)N=C(c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5cc6ccccc6cc54)N3)cc3cccc(c23)C1
InChIInChI=1S/C51H33N3/c1-2-12-32(13-3-1)48-52-49(54-50(53-48)38-26-35-18-10-16-31-17-11-19-36(27-38)47(31)35)37-24-25-41-39-20-6-8-22-43(39)51(45(41)30-37)44-23-9-7-21-40(44)42-28-33-14-4-5-15-34(33)29-46(42)51/h1-16,18-30,48H,17H2,(H,52,53,54)
InChIKeyPKJAKLBHLCWOAJ-UHFFFAOYSA-N
XLogP11.40
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.85
LogP ≤ 511.40
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
4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[10H-anthracene-9,9'-fluorene]-2-ylphenyl)pyrimidine
CID 155443285
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 142504632
4-(6H-phenalen-2-yl)-6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 140947344
2-[3-[6'-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-(6H-phenalen-2-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 166710589
2-naphthalen-2-yl-6-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-1,4-dihydro-1,3,5-triazine
CID 146321910
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
2-naphthalen-2-yl-6-phenyl-4-(5-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 170412039
4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 139400710
2,4-dinaphthalen-2-yl-6-[3-(9-phenylfluoren-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 146334619
2-(6H-phenalen-2-yl)-4-[4-[6'-[4-[4-phenanthren-2-yl-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146342991
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

Frequently Asked Questions

What is the IUPAC name of 2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine (CID 163999100) is 2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine is C1=Cc2cc(C3=NC(c4ccccc4)N=C(c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5cc6ccccc6cc54)N3)cc3cccc(c23)C1.
What is the InChIKey of 2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine?
The InChIKey is PKJAKLBHLCWOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3/c1-2-12-32(13-3-1)48-52-49(54-50(53-48)38-26-35-18-10-16-31-17-11-19-36(27-38)47(31)35)37-24-25-41-39-20-6-8-22-43(39)51(45(41)30-37)44-23-9-7-21-40(44)42-28-33-14-4-5-15-34(33)29-46(42)51/h1-16,18-30,48H,17H2,(H,52,53,54).
What are the key properties of 2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine?
2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine has a molecular weight of 687.85 g/mol, XLogP of 11.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6H-phenalen-2-yl)-4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 163999100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).