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

C55H36N4S — CID 171422017

IUPAC7-[3-([1]benzothiolo[3,2-b]pyridin-3-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cnc5c(c4)sc4ccccc45)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C55H36N4S/c1-55(2)47-25-34(32-56)17-23-44(47)45-24-22-39(29-48(45)55)40-26-41(43-30-52-53(57-33-43)46-15-9-10-16-51(46)60-52)28-42(27-40)50-31-49(58-54(59-50)38-13-7-4-8-14-38)37-20-18-36(19-21-37)35-11-5-3-6-12-35/h3-31,33H,1-2H3
InChIKeyNCXXWMAHJIUPHD-UHFFFAOYSA-N
MW784.99 g/mol
LogP14.42
Rot. Bonds6

About 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

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 (PubChem CID 171422017) has the molecular formula C55H36N4S and a molecular weight of 784.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[3-([1]benzothiolo[3,2-b]pyridin-3-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID171422017
Molecular FormulaC55H36N4S
Molecular Weight784.99 g/mol
Exact Mass784.27
IUPAC Name7-[3-([1]benzothiolo[3,2-b]pyridin-3-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cnc5c(c4)sc4ccccc45)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C55H36N4S/c1-55(2)47-25-34(32-56)17-23-44(47)45-24-22-39(29-48(45)55)40-26-41(43-30-52-53(57-33-43)46-15-9-10-16-51(46)60-52)28-42(27-40)50-31-49(58-54(59-50)38-13-7-4-8-14-38)37-20-18-36(19-21-37)35-11-5-3-6-12-35/h3-31,33H,1-2H3
InChIKeyNCXXWMAHJIUPHD-UHFFFAOYSA-N
XLogP14.42
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421756
7-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthro[9,10-c]pyridin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421733
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile
CID 171421414
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-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-3-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421843
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-[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-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile
CID 171422045

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cnc5c(c4)sc4ccccc45)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)cc21.
What is the InChIKey of 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?
The InChIKey is NCXXWMAHJIUPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4S/c1-55(2)47-25-34(32-56)17-23-44(47)45-24-22-39(29-48(45)55)40-26-41(43-30-52-53(57-33-43)46-15-9-10-16-51(46)60-52)28-42(27-40)50-31-49(58-54(59-50)38-13-7-4-8-14-38)37-20-18-36(19-21-37)35-11-5-3-6-12-35/h3-31,33H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 784.99 g/mol, XLogP of 14.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171422017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).