9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile

C49H34N4 — CID 171421967

IUPAC9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile
SMILESCC1(C)c2ccc(C#N)cc2-c2ccc(-c3cc(-c4ccccn4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C49H34N4/c1-49(2)43-23-16-32(31-50)25-42(43)41-22-21-37(29-44(41)49)38-26-39(45-15-9-10-24-51-45)28-40(27-38)47-30-46(52-48(53-47)36-13-7-4-8-14-36)35-19-17-34(18-20-35)33-11-5-3-6-12-33/h3-30H,1-2H3
InChIKeyQRVSTKZMJVVMOJ-UHFFFAOYSA-N
MW678.84 g/mol
LogP12.05
Rot. Bonds6

About 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile

9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile (PubChem CID 171421967) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile
PubChem CID171421967
Molecular FormulaC49H34N4
Molecular Weight678.84 g/mol
Exact Mass678.28
IUPAC Name9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile
SMILESCC1(C)c2ccc(C#N)cc2-c2ccc(-c3cc(-c4ccccn4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C49H34N4/c1-49(2)43-23-16-32(31-50)25-42(43)41-22-21-37(29-44(41)49)38-26-39(45-15-9-10-24-51-45)28-40(27-38)47-30-46(52-48(53-47)36-13-7-4-8-14-36)35-19-17-34(18-20-35)33-11-5-3-6-12-33/h3-30H,1-2H3
InChIKeyQRVSTKZMJVVMOJ-UHFFFAOYSA-N
XLogP12.05
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421972
7-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 162775744
7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421532
9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 166796504
7-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-2-ylphenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 171422096
7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421600
9,9-dimethyl-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile
CID 171421555
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
9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 162775792
6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 162776047
7-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 171421517

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile?
The IUPAC name of 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile (CID 171421967) is 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile?
The canonical SMILES for 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile is CC1(C)c2ccc(C#N)cc2-c2ccc(-c3cc(-c4ccccn4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)cc21.
What is the InChIKey of 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile?
The InChIKey is QRVSTKZMJVVMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-49(2)43-23-16-32(31-50)25-42(43)41-22-21-37(29-44(41)49)38-26-39(45-15-9-10-24-51-45)28-40(27-38)47-30-46(52-48(53-47)36-13-7-4-8-14-36)35-19-17-34(18-20-35)33-11-5-3-6-12-33/h3-30H,1-2H3.
What are the key properties of 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile?
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile has a molecular weight of 678.84 g/mol, XLogP of 12.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile is sourced from PubChem (CID 171421967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).