12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole

C59H41N5 — CID 149347203

IUPAC12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
SMILESCC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c21
InChIInChI=1S/C59H41N5/c1-59(2)47-29-17-15-28-45(47)55-48(59)33-32-44-43-27-16-18-30-53(43)64(56(44)55)54-34-31-42(52-37-49(38-19-7-3-8-20-38)60-57(61-52)41-25-13-6-14-26-41)35-46(54)58-62-50(39-21-9-4-10-22-39)36-51(63-58)40-23-11-5-12-24-40/h3-37H,1-2H3
InChIKeyYFHMZEYHHSVHIQ-UHFFFAOYSA-N
MW820.01 g/mol
LogP14.67
Rot. Bonds7

About 12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole

12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole (PubChem CID 149347203) has the molecular formula C59H41N5 and a molecular weight of 820.01 g/mol. Its IUPAC name is 12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole.

Molecular Properties

Compound Name12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
PubChem CID149347203
Molecular FormulaC59H41N5
Molecular Weight820.01 g/mol
Exact Mass819.34
IUPAC Name12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
SMILESCC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c21
InChIInChI=1S/C59H41N5/c1-59(2)47-29-17-15-28-45(47)55-48(59)33-32-44-43-27-16-18-30-53(43)64(56(44)55)54-34-31-42(52-37-49(38-19-7-3-8-20-38)60-57(61-52)41-25-13-6-14-26-41)35-46(54)58-62-50(39-21-9-4-10-22-39)36-51(63-58)40-23-11-5-12-24-40/h3-37H,1-2H3
InChIKeyYFHMZEYHHSVHIQ-UHFFFAOYSA-N
XLogP14.67
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[4-[2,6-bis[3-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 126630670
2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
CID 162481682
7,7-dimethyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indeno[1,2-a]carbazole
CID 130209444
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 162481673
12-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 169014344
12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169014850
9-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 162481730
12-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 162362960
5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 149412485
22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510065
22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510068
9-[3-[6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 135298296

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole?
The IUPAC name of 12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole (CID 149347203) is 12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole.
What is the SMILES notation for 12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole?
The canonical SMILES for 12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole is CC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c21.
What is the InChIKey of 12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole?
The InChIKey is YFHMZEYHHSVHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41N5/c1-59(2)47-29-17-15-28-45(47)55-48(59)33-32-44-43-27-16-18-30-53(43)64(56(44)55)54-34-31-42(52-37-49(38-19-7-3-8-20-38)60-57(61-52)41-25-13-6-14-26-41)35-46(54)58-62-50(39-21-9-4-10-22-39)36-51(63-58)40-23-11-5-12-24-40/h3-37H,1-2H3.
What are the key properties of 12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole?
12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole has a molecular weight of 820.01 g/mol, XLogP of 14.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole is sourced from PubChem (CID 149347203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).