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

C85H61N5 — CID 126630735

IUPAC5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4C6(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4C6(C)C)cc3)n2)cc1
InChIInChI=1S/C85H61N5/c1-83(2)65-28-13-7-22-56(65)59-42-45-73-76(79(59)83)62-25-10-16-31-70(62)88(73)53-38-34-50(35-39-53)68-49-69(52-20-19-21-55(48-52)90-72-33-18-12-27-64(72)78-75(90)47-44-61-58-24-9-15-30-67(58)85(5,6)81(61)78)87-82(86-68)51-36-40-54(41-37-51)89-71-32-17-11-26-63(71)77-74(89)46-43-60-57-23-8-14-29-66(57)84(3,4)80(60)77/h7-49H,1-6H3
InChIKeyWHWWUIWJASDVGC-UHFFFAOYSA-N
MW1152.46 g/mol
LogP21.69
Rot. Bonds6

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

5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole (PubChem CID 126630735) has the molecular formula C85H61N5 and a molecular weight of 1152.46 g/mol. Its IUPAC name is 5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole.

Molecular Properties

Compound Name5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
PubChem CID126630735
Molecular FormulaC85H61N5
Molecular Weight1152.46 g/mol
Exact Mass1151.49
IUPAC Name5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4C6(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4C6(C)C)cc3)n2)cc1
InChIInChI=1S/C85H61N5/c1-83(2)65-28-13-7-22-56(65)59-42-45-73-76(79(59)83)62-25-10-16-31-70(62)88(73)53-38-34-50(35-39-53)68-49-69(52-20-19-21-55(48-52)90-72-33-18-12-27-64(72)78-75(90)47-44-61-58-24-9-15-30-67(58)85(5,6)81(61)78)87-82(86-68)51-36-40-54(41-37-51)89-71-32-17-11-26-63(71)77-74(89)46-43-60-57-23-8-14-29-66(57)84(3,4)80(60)77/h7-49H,1-6H3
InChIKeyWHWWUIWJASDVGC-UHFFFAOYSA-N
XLogP21.69
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.46
LogP ≤ 521.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12,12-dimethyl-5-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indeno[1,2-c]carbazole
CID 169014734
5-[3-[4,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole;5-[4-[4,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 158120881
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-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 134237091
11-[4-[2,6-bis[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 126630778
5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126630697
3-[4-(3-carbazol-9-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-9-phenylcarbazole
CID 67678402
9-[3-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 144649974
12,12-dimethyl-5-[3-(2-phenylquinazolin-4-yl)phenyl]indeno[1,2-c]carbazole
CID 139422523
5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole;5-[4-[2,6-bis[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 159514496
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)-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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole?
The IUPAC name of 5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole (CID 126630735) is 5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole.
What is the SMILES notation for 5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole?
The canonical SMILES for 5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole is CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4C6(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4C6(C)C)cc3)n2)cc1.
What is the InChIKey of 5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole?
The InChIKey is WHWWUIWJASDVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H61N5/c1-83(2)65-28-13-7-22-56(65)59-42-45-73-76(79(59)83)62-25-10-16-31-70(62)88(73)53-38-34-50(35-39-53)68-49-69(52-20-19-21-55(48-52)90-72-33-18-12-27-64(72)78-75(90)47-44-61-58-24-9-15-30-67(58)85(5,6)81(61)78)87-82(86-68)51-36-40-54(41-37-51)89-71-32-17-11-26-63(71)77-74(89)46-43-60-57-23-8-14-29-66(57)84(3,4)80(60)77/h7-49H,1-6H3.
What are the key properties of 5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole?
5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole has a molecular weight of 1152.46 g/mol, XLogP of 21.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2,6-bis[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole is sourced from PubChem (CID 126630735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).