5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole

C95H85N5 — CID 159351884

IUPAC5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(-c4ccccc4-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4C6(C)C)c(-c4ccccc4-n4c5ccccc5c5ccccc54)c3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C95H85N5/c1-91(2,3)61-49-58(50-62(55-61)92(4,5)6)77-57-78(59-51-63(93(7,8)9)56-64(52-59)94(10,11)12)97-90(96-77)60-53-74(70-36-20-28-44-83(70)98-79-40-24-16-32-66(79)67-33-17-25-41-80(67)98)89(75(54-60)71-37-21-29-45-84(71)99-81-42-26-18-34-68(81)69-35-19-27-43-82(69)99)100-85-46-30-22-38-73(85)87-86(100)48-47-72-65-31-15-23-39-76(65)95(13,14)88(72)87/h15-57H,1-14H3
InChIKeyRRXUPPKYNDYDCH-UHFFFAOYSA-N
MW1296.76 g/mol
LogP25.60
Rot. Bonds8

About 5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole

5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole (PubChem CID 159351884) has the molecular formula C95H85N5 and a molecular weight of 1296.76 g/mol. Its IUPAC name is 5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole.

Molecular Properties

Compound Name5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
PubChem CID159351884
Molecular FormulaC95H85N5
Molecular Weight1296.76 g/mol
Exact Mass1295.68
IUPAC Name5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(-c4ccccc4-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4C6(C)C)c(-c4ccccc4-n4c5ccccc5c5ccccc54)c3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C95H85N5/c1-91(2,3)61-49-58(50-62(55-61)92(4,5)6)77-57-78(59-51-63(93(7,8)9)56-64(52-59)94(10,11)12)97-90(96-77)60-53-74(70-36-20-28-44-83(70)98-79-40-24-16-32-66(79)67-33-17-25-41-80(67)98)89(75(54-60)71-37-21-29-45-84(71)99-81-42-26-18-34-68(81)69-35-19-27-43-82(69)99)100-85-46-30-22-38-73(85)87-86(100)48-47-72-65-31-15-23-39-76(65)95(13,14)88(72)87/h15-57H,1-14H3
InChIKeyRRXUPPKYNDYDCH-UHFFFAOYSA-N
XLogP25.60
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.76
LogP ≤ 525.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole with MolForge

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Related Compounds

5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 158364365
5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 155447066
5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 160969457
5-[2-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 155636706
5-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 158577598
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 155447368
5-[2-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole;5-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole;5-[2-[5-(2,6-diphenylpyrimidin-4-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 159927576
5-[2-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole;5-[2-[2-(2,6-diphenylpyrimidin-4-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 161442526
2-[3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 153432313
5-(4,6-diphenylpyrimidin-2-yl)-12,12-dimethylindeno[1,2-c]carbazole
CID 66805080
5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 162231255
9-[2-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]phenyl]-3,6-ditert-butylcarbazole
CID 155636636

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole?
The IUPAC name of 5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole (CID 159351884) is 5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole.
What is the SMILES notation for 5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole?
The canonical SMILES for 5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(-c4ccccc4-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4C6(C)C)c(-c4ccccc4-n4c5ccccc5c5ccccc54)c3)n2)cc(C(C)(C)C)c1.
What is the InChIKey of 5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole?
The InChIKey is RRXUPPKYNDYDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H85N5/c1-91(2,3)61-49-58(50-62(55-61)92(4,5)6)77-57-78(59-51-63(93(7,8)9)56-64(52-59)94(10,11)12)97-90(96-77)60-53-74(70-36-20-28-44-83(70)98-79-40-24-16-32-66(79)67-33-17-25-41-80(67)98)89(75(54-60)71-37-21-29-45-84(71)99-81-42-26-18-34-68(81)69-35-19-27-43-82(69)99)100-85-46-30-22-38-73(85)87-86(100)48-47-72-65-31-15-23-39-76(65)95(13,14)88(72)87/h15-57H,1-14H3.
What are the key properties of 5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole?
5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole has a molecular weight of 1296.76 g/mol, XLogP of 25.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole is sourced from PubChem (CID 159351884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).