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

C60H50N4 — CID 90209017

IUPAC3-[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(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-n5c6ccccc6c6ccccc65)c4)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)42-29-34-57-51(36-42)50-21-9-12-24-56(50)64(57)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
InChIKeyNIHMDEYWAITQJE-UHFFFAOYSA-N
MW827.09 g/mol
LogP15.93
Rot. Bonds6

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

3-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole (PubChem CID 90209017) has the molecular formula C60H50N4 and a molecular weight of 827.09 g/mol. Its IUPAC name is 3-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole.

Molecular Properties

Compound Name3-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
PubChem CID90209017
Molecular FormulaC60H50N4
Molecular Weight827.09 g/mol
Exact Mass826.40
IUPAC Name3-[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(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-n5c6ccccc6c6ccccc65)c4)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)42-29-34-57-51(36-42)50-21-9-12-24-56(50)64(57)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
InChIKeyNIHMDEYWAITQJE-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

2-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209074
3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209021
9-(3-carbazol-9-ylphenyl)-3-[7-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]carbazole
CID 90209033
9-[4-[6-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 134242078
3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209024
9-(3-carbazol-9-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;9-(4-carbazol-9-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 158945712
9-[4-[2,6-bis[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630575
9-[3-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126632710
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
9-phenyl-3-[6-phenyl-2-(3-tritylphenyl)pyrimidin-4-yl]carbazole
CID 162701565
3-[9-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 167259635

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?
The IUPAC name of 3-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole (CID 90209017) is 3-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole.
What is the SMILES notation for 3-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?
The canonical SMILES for 3-[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(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)n2)cc1.
What is the InChIKey of 3-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?
The InChIKey is NIHMDEYWAITQJE-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)42-29-34-57-51(36-42)50-21-9-12-24-56(50)64(57)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 3-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?
3-[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 3-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole is sourced from PubChem (CID 90209017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).