6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile

C60H37N3 — CID 162776189

IUPAC6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccc(-c3ccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)c4)cc3)cc1-2
InChIInChI=1S/C60H37N3/c61-38-39-25-31-51-52-36-46(30-32-55(52)60(56(51)33-39)53-23-9-7-21-49(53)50-22-8-10-24-54(50)60)42-28-26-41(27-29-42)45-18-12-20-48(35-45)58-37-57(62-59(63-58)43-15-5-2-6-16-43)47-19-11-17-44(34-47)40-13-3-1-4-14-40/h1-37H
InChIKeyCHDVROZLXVOBRE-UHFFFAOYSA-N
MW799.98 g/mol
LogP14.69
Rot. Bonds6

About 6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile

6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile (PubChem CID 162776189) has the molecular formula C60H37N3 and a molecular weight of 799.98 g/mol. Its IUPAC name is 6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
PubChem CID162776189
Molecular FormulaC60H37N3
Molecular Weight799.98 g/mol
Exact Mass799.30
IUPAC Name6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccc(-c3ccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)c4)cc3)cc1-2
InChIInChI=1S/C60H37N3/c61-38-39-25-31-51-52-36-46(30-32-55(52)60(56(51)33-39)53-23-9-7-21-49(53)50-22-8-10-24-54(50)60)42-28-26-41(27-29-42)45-18-12-20-48(35-45)58-37-57(62-59(63-58)43-15-5-2-6-16-43)47-19-11-17-44(34-47)40-13-3-1-4-14-40/h1-37H
InChIKeyCHDVROZLXVOBRE-UHFFFAOYSA-N
XLogP14.69
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.98
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
9,9-diphenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile
CID 162776109
9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 166796504
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 146362571
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile
CID 153452261
4-[4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazin-2-yl]benzonitrile
CID 130261181
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146632493
2,4-diphenyl-6-(3-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylphenyl)pyrimidine
CID 155123113

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile?
The IUPAC name of 6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile (CID 162776189) is 6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile.
What is the SMILES notation for 6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile?
The canonical SMILES for 6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile is N#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccc(-c3ccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)c4)cc3)cc1-2.
What is the InChIKey of 6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile?
The InChIKey is CHDVROZLXVOBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3/c61-38-39-25-31-51-52-36-46(30-32-55(52)60(56(51)33-39)53-23-9-7-21-49(53)50-22-8-10-24-54(50)60)42-28-26-41(27-29-42)45-18-12-20-48(35-45)58-37-57(62-59(63-58)43-15-5-2-6-16-43)47-19-11-17-44(34-47)40-13-3-1-4-14-40/h1-37H.
What are the key properties of 6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile?
6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile has a molecular weight of 799.98 g/mol, XLogP of 14.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile is sourced from PubChem (CID 162776189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).