12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

C59H37N3 — CID 169014850

IUPAC12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4-n4c5ccccc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5-c5ccccc54)n3)cc2)cc1
InChIInChI=1S/C59H37N3/c1-3-17-38(18-4-1)39-31-33-41(34-32-39)53-37-52(40-19-5-2-6-20-40)60-58(61-53)47-25-11-16-30-55(47)62-54-29-15-10-23-44(54)45-35-36-51-56(57(45)62)46-24-9-14-28-50(46)59(51)48-26-12-7-21-42(48)43-22-8-13-27-49(43)59/h1-37H
InChIKeyGOEVSGRDLIYNAR-UHFFFAOYSA-N
MW787.97 g/mol
LogP14.59
Rot. Bonds5

About 12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (PubChem CID 169014850) has the molecular formula C59H37N3 and a molecular weight of 787.97 g/mol. Its IUPAC name is 12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

Molecular Properties

Compound Name12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
PubChem CID169014850
Molecular FormulaC59H37N3
Molecular Weight787.97 g/mol
Exact Mass787.30
IUPAC Name12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4-n4c5ccccc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5-c5ccccc54)n3)cc2)cc1
InChIInChI=1S/C59H37N3/c1-3-17-38(18-4-1)39-31-33-41(34-32-39)53-37-52(40-19-5-2-6-20-40)60-58(61-53)47-25-11-16-30-55(47)62-54-29-15-10-23-44(54)45-35-36-51-56(57(45)62)46-24-9-14-28-50(46)59(51)48-26-12-7-21-42(48)43-22-8-13-27-49(43)59/h1-37H
InChIKeyGOEVSGRDLIYNAR-UHFFFAOYSA-N
XLogP14.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.97
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12'-[2-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169014390
4'-(4,6-diphenylpyrimidin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];3'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 157360999
10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 90307234
12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 149347203
3'-(4,6-diphenylpyrimidin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 153303766
12'-[4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90247348
2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 146577084
17-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 90307252
12'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole];ethane
CID 145066280
12'-[4-[4-(3-carbazol-9-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169014741
12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90247208
3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 142481635

Frequently Asked Questions

What is the IUPAC name of 12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
The IUPAC name of 12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (CID 169014850) is 12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].
What is the SMILES notation for 12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
The canonical SMILES for 12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4-n4c5ccccc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5-c5ccccc54)n3)cc2)cc1.
What is the InChIKey of 12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
The InChIKey is GOEVSGRDLIYNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3/c1-3-17-38(18-4-1)39-31-33-41(34-32-39)53-37-52(40-19-5-2-6-20-40)60-58(61-53)47-25-11-16-30-55(47)62-54-29-15-10-23-44(54)45-35-36-51-56(57(45)62)46-24-9-14-28-50(46)59(51)48-26-12-7-21-42(48)43-22-8-13-27-49(43)59/h1-37H.
What are the key properties of 12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] has a molecular weight of 787.97 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is sourced from PubChem (CID 169014850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).