7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile

C55H36N4 — CID 171421733

IUPAC7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cc5c6ccccc6c6ccccc6c5cn4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C55H36N4/c1-55(2)49-25-34(32-56)21-23-45(49)46-24-22-37(29-50(46)55)38-26-39(51-30-47-43-19-11-9-17-41(43)42-18-10-12-20-44(42)48(47)33-57-51)28-40(27-38)53-31-52(35-13-5-3-6-14-35)58-54(59-53)36-15-7-4-8-16-36/h3-31,33H,1-2H3
InChIKeyHNKNTPFYKDSSEW-UHFFFAOYSA-N
MW752.92 g/mol
LogP13.84
Rot. Bonds5

About 7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile

7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 171421733) has the molecular formula C55H36N4 and a molecular weight of 752.92 g/mol. Its IUPAC name is 7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID171421733
Molecular FormulaC55H36N4
Molecular Weight752.92 g/mol
Exact Mass752.29
IUPAC Name7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cc5c6ccccc6c6ccccc6c5cn4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C55H36N4/c1-55(2)49-25-34(32-56)21-23-45(49)46-24-22-37(29-50(46)55)38-26-39(51-30-47-43-19-11-9-17-41(43)42-18-10-12-20-44(42)48(47)33-57-51)28-40(27-38)53-31-52(35-13-5-3-6-14-35)58-54(59-53)36-15-7-4-8-16-36/h3-31,33H,1-2H3
InChIKeyHNKNTPFYKDSSEW-UHFFFAOYSA-N
XLogP13.84
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile
CID 171421414
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
7-[3-(2,6-dipyridin-3-yl-4-pyridinyl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421530
7-[3-([1]benzothiolo[3,2-b]pyridin-3-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171422017
7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171422091
7-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 162775744
9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 166796504
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile
CID 171422045
9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-phenylquinazolin-2-yl)phenyl]fluorene-2-carbonitrile
CID 171421810
9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile
CID 170371664
7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421378
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile
CID 171421967

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile (CID 171421733) is 7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cc5c6ccccc6c6ccccc6c5cn4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc21.
What is the InChIKey of 7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is HNKNTPFYKDSSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4/c1-55(2)49-25-34(32-56)21-23-45(49)46-24-22-37(29-50(46)55)38-26-39(51-30-47-43-19-11-9-17-41(43)42-18-10-12-20-44(42)48(47)33-57-51)28-40(27-38)53-31-52(35-13-5-3-6-14-35)58-54(59-53)36-15-7-4-8-16-36/h3-31,33H,1-2H3.
What are the key properties of 7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile?
7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 752.92 g/mol, XLogP of 13.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 171421733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).