2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole

C60H50N4 — CID 90209074

IUPAC2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(-c3cccc(-c4ccc5c6ccccc6n(-c6cccc(-n7c8ccccc8c8ccccc87)c6)c5c4)c3)n2)cc1
InChIInChI=1S/C60H50N4/c1-59(2,3)44-30-25-39(26-31-44)52-38-53(40-27-32-45(33-28-40)60(4,5)6)62-58(61-52)43-16-13-15-41(35-43)42-29-34-51-50-21-9-12-24-56(50)64(57(51)36-42)47-18-14-17-46(37-47)63-54-22-10-7-19-48(54)49-20-8-11-23-55(49)63/h7-38H,1-6H3
InChIKeyKXCTXYFKMJSKFE-UHFFFAOYSA-N
MW827.09 g/mol
LogP15.93
Rot. Bonds6

About 2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole

2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole (PubChem CID 90209074) has the molecular formula C60H50N4 and a molecular weight of 827.09 g/mol. Its IUPAC name is 2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole.

Molecular Properties

Compound Name2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
PubChem CID90209074
Molecular FormulaC60H50N4
Molecular Weight827.09 g/mol
Exact Mass826.40
IUPAC Name2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(-c3cccc(-c4ccc5c6ccccc6n(-c6cccc(-n7c8ccccc8c8ccccc87)c6)c5c4)c3)n2)cc1
InChIInChI=1S/C60H50N4/c1-59(2,3)44-30-25-39(26-31-44)52-38-53(40-27-32-45(33-28-40)60(4,5)6)62-58(61-52)43-16-13-15-41(35-43)42-29-34-51-50-21-9-12-24-56(50)64(57(51)36-42)47-18-14-17-46(37-47)63-54-22-10-7-19-48(54)49-20-8-11-23-55(49)63/h7-38H,1-6H3
InChIKeyKXCTXYFKMJSKFE-UHFFFAOYSA-N
XLogP15.93
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.09
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209017
9-(3-carbazol-9-ylphenyl)-2-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 90209079
2-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209077
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazole
CID 118149449
9-(3-phenylphenyl)-2-[3-[4-[2-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]carbazole;9-(3-phenylphenyl)-2-[3-[4-[4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidin-2-yl]phenyl]phenyl]carbazole;9-(3-phenylphenyl)-2-[3-[4-[4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 159653116
3-[9-[4-[2,6-bis[3-[2-[9-phenyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]carbazol-2-yl]-9-phenyl-6-(9-phenylcarbazol-2-yl)carbazole
CID 126630464
2-(3,5-diphenylphenyl)-9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 135144091
9-[3-(4,6-dipyridin-4-ylpyrimidin-2-yl)phenyl]-2-[9-[3-(4,6-dipyridin-4-ylpyrimidin-2-yl)phenyl]carbazol-2-yl]carbazole
CID 140923124
9-(3-carbazol-9-ylphenyl)-2-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]carbazole
CID 90209075
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 157454862
3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209021
bis(3-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole);2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 157084696

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?
The IUPAC name of 2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole (CID 90209074) is 2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole.
What is the SMILES notation for 2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?
The canonical SMILES for 2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(-c3cccc(-c4ccc5c6ccccc6n(-c6cccc(-n7c8ccccc8c8ccccc87)c6)c5c4)c3)n2)cc1.
What is the InChIKey of 2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?
The InChIKey is KXCTXYFKMJSKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50N4/c1-59(2,3)44-30-25-39(26-31-44)52-38-53(40-27-32-45(33-28-40)60(4,5)6)62-58(61-52)43-16-13-15-41(35-43)42-29-34-51-50-21-9-12-24-56(50)64(57(51)36-42)47-18-14-17-46(37-47)63-54-22-10-7-19-48(54)49-20-8-11-23-55(49)63/h7-38H,1-6H3.
What are the key properties of 2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?
2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole has a molecular weight of 827.09 g/mol, XLogP of 15.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole is sourced from PubChem (CID 90209074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).