2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole

C64H41N3 — CID 139366734

IUPAC2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5c5cccc(-c7cccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c56)cc43)cc2)cc1
InChIInChI=1S/C64H41N3/c1-4-16-42(17-5-1)43-30-34-50(35-31-43)67-61-29-13-12-26-54(61)55-36-32-47(40-62(55)67)46-33-37-57-58(39-46)53-25-11-10-24-52(53)56-28-15-27-51(63(56)57)48-22-14-23-49(38-48)60-41-59(44-18-6-2-7-19-44)65-64(66-60)45-20-8-3-9-21-45/h1-41H
InChIKeyDQBWDNUDSJZUNI-UHFFFAOYSA-N
MW852.05 g/mol
LogP17.04
Rot. Bonds7

About 2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole

2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole (PubChem CID 139366734) has the molecular formula C64H41N3 and a molecular weight of 852.05 g/mol. Its IUPAC name is 2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole.

Molecular Properties

Compound Name2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
PubChem CID139366734
Molecular FormulaC64H41N3
Molecular Weight852.05 g/mol
Exact Mass851.33
IUPAC Name2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5c5cccc(-c7cccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c56)cc43)cc2)cc1
InChIInChI=1S/C64H41N3/c1-4-16-42(17-5-1)43-30-34-50(35-31-43)67-61-29-13-12-26-54(61)55-36-32-47(40-62(55)67)46-33-37-57-58(39-46)53-25-11-10-24-52(53)56-28-15-27-51(63(56)57)48-22-14-23-49(38-48)60-41-59(44-18-6-2-7-19-44)65-64(66-60)45-20-8-3-9-21-45/h1-41H
InChIKeyDQBWDNUDSJZUNI-UHFFFAOYSA-N
XLogP17.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.05
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 139366763
3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole
CID 138599940
2-[11-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole;2-[11-(4,6-diphenylpyrimidin-2-yl)triphenylen-1-yl]-9-phenylcarbazole;3-[11-(4,6-diphenylpyrimidin-2-yl)triphenylen-1-yl]-9-phenylcarbazole
CID 158710301
3-[5-(2,6-diphenylpyrimidin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 138600375
9-(4-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
CID 139366556
9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole
CID 139366428
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-[3-[6-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 170096012
9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
CID 139366558
2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 138599750
2-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-triphenylen-2-ylphenyl]carbazole
CID 139500401
4-[3-(10-dibenzothiophen-2-yltriphenylen-1-yl)phenyl]-2,6-diphenylpyrimidine;3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-phenylcarbazole
CID 157091927
5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-phenyl-3-[9-phenyl-7-[4-[6-phenyl-2-[3-[9-phenyl-7-(9-phenylcarbazol-2-yl)carbazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]carbazol-3-yl]carbazole
CID 155039415

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?
The IUPAC name of 2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole (CID 139366734) is 2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole.
What is the SMILES notation for 2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?
The canonical SMILES for 2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole is c1ccc(-c2ccc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5c5cccc(-c7cccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c56)cc43)cc2)cc1.
What is the InChIKey of 2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?
The InChIKey is DQBWDNUDSJZUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N3/c1-4-16-42(17-5-1)43-30-34-50(35-31-43)67-61-29-13-12-26-54(61)55-36-32-47(40-62(55)67)46-33-37-57-58(39-46)53-25-11-10-24-52(53)56-28-15-27-51(63(56)57)48-22-14-23-49(38-48)60-41-59(44-18-6-2-7-19-44)65-64(66-60)45-20-8-3-9-21-45/h1-41H.
What are the key properties of 2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?
2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole has a molecular weight of 852.05 g/mol, XLogP of 17.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 139366734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).