9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile

C45H30N4O — CID 163915506

IUPAC9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)cc2Oc2c(C#N)cccc21
InChIInChI=1S/C45H30N4O/c1-45(2)38-24-23-31(26-40(38)50-41-33(27-46)14-10-18-39(41)45)28-19-21-30(22-20-28)43-47-42(29-11-4-3-5-12-29)48-44(49-43)37-25-32-13-6-7-15-34(32)35-16-8-9-17-36(35)37/h3-26H,1-2H3
InChIKeyQVWZBZWPKQANHK-UHFFFAOYSA-N
MW642.76 g/mol
LogP11.15
Rot. Bonds4

About 9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile

9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile (PubChem CID 163915506) has the molecular formula C45H30N4O and a molecular weight of 642.76 g/mol. Its IUPAC name is 9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile
PubChem CID163915506
Molecular FormulaC45H30N4O
Molecular Weight642.76 g/mol
Exact Mass642.24
IUPAC Name9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)cc2Oc2c(C#N)cccc21
InChIInChI=1S/C45H30N4O/c1-45(2)38-24-23-31(26-40(38)50-41-33(27-46)14-10-18-39(41)45)28-19-21-30(22-20-28)43-47-42(29-11-4-3-5-12-29)48-44(49-43)37-25-32-13-6-7-15-34(32)35-16-8-9-17-36(35)37/h3-26H,1-2H3
InChIKeyQVWZBZWPKQANHK-UHFFFAOYSA-N
XLogP11.15
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-4-carbonitrile
CID 166796495
9,9-dimethyl-5-[2-[2-(4-naphthalen-2-ylphenyl)quinazolin-4-yl]phenyl]xanthene-4-carbonitrile
CID 163595980
9,9-diphenyl-6-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile
CID 163897039
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile
CID 163475714
9,9-dimethyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-4-carbonitrile
CID 166796594
9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile
CID 159895253
9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile
CID 163596368
7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile
CID 138750088
7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile
CID 138749717
2-(9,9-dimethyl-6'-phenanthren-9-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 153293234
2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171748971
2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 142560925

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile?
The IUPAC name of 9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile (CID 163915506) is 9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile?
The canonical SMILES for 9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile is CC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)cc2Oc2c(C#N)cccc21.
What is the InChIKey of 9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile?
The InChIKey is QVWZBZWPKQANHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4O/c1-45(2)38-24-23-31(26-40(38)50-41-33(27-46)14-10-18-39(41)45)28-19-21-30(22-20-28)43-47-42(29-11-4-3-5-12-29)48-44(49-43)37-25-32-13-6-7-15-34(32)35-16-8-9-17-36(35)37/h3-26H,1-2H3.
What are the key properties of 9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile?
9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile has a molecular weight of 642.76 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]xanthene-4-carbonitrile is sourced from PubChem (CID 163915506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).