3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole

C56H58N4 — CID 144790583

IUPAC3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccnc(-c3ccccc3)n2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C56H58N4/c1-53(2,3)37-18-22-48-43(30-37)44-31-38(54(4,5)6)19-23-49(44)59(48)41-28-36(47-26-27-57-52(58-47)35-16-14-13-15-17-35)29-42(34-41)60-50-24-20-39(55(7,8)9)32-45(50)46-33-40(56(10,11)12)21-25-51(46)60/h13-34H,1-12H3
InChIKeyZKLLLNMTZLJFJN-UHFFFAOYSA-N
MW787.11 g/mol
LogP15.19
Rot. Bonds4

About 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole

3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole (PubChem CID 144790583) has the molecular formula C56H58N4 and a molecular weight of 787.11 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole
PubChem CID144790583
Molecular FormulaC56H58N4
Molecular Weight787.11 g/mol
Exact Mass786.47
IUPAC Name3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccnc(-c3ccccc3)n2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C56H58N4/c1-53(2,3)37-18-22-48-43(30-37)44-31-38(54(4,5)6)19-23-49(44)59(48)41-28-36(47-26-27-57-52(58-47)35-16-14-13-15-17-35)29-42(34-41)60-50-24-20-39(55(7,8)9)32-45(50)46-33-40(56(10,11)12)21-25-51(46)60/h13-34H,1-12H3
InChIKeyZKLLLNMTZLJFJN-UHFFFAOYSA-N
XLogP15.19
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.11
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 150821440
3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146654325
3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole
CID 59512962
3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-diphenylphenyl]carbazole
CID 140903129
3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89475598
3-tert-butyl-9-[2-(4-tert-butylphenyl)-4-pyridinyl]-6-phenylcarbazole
CID 140803296
3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-[4-(4-phenylpyrimidin-2-yl)phenyl]carbazole
CID 90182892
9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-tert-butylcarbazole
CID 159670250
9-[3-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole
CID 88530509
9-[3-[2-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 102416966
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
CID 149127050
3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole
CID 122433856

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole (CID 144790583) is 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccnc(-c3ccccc3)n2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole?
The InChIKey is ZKLLLNMTZLJFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N4/c1-53(2,3)37-18-22-48-43(30-37)44-31-38(54(4,5)6)19-23-49(44)59(48)41-28-36(47-26-27-57-52(58-47)35-16-14-13-15-17-35)29-42(34-41)60-50-24-20-39(55(7,8)9)32-45(50)46-33-40(56(10,11)12)21-25-51(46)60/h13-34H,1-12H3.
What are the key properties of 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole?
3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole has a molecular weight of 787.11 g/mol, XLogP of 15.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole is sourced from PubChem (CID 144790583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).