3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole

C52H33N3 — CID 138599940

IUPAC3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H33N3/c1-4-15-34(16-5-1)47-33-48(54-52(53-47)35-17-6-2-7-18-35)37-27-29-44-45(32-37)41-22-11-10-21-40(41)43-25-14-24-39(51(43)44)36-28-30-50-46(31-36)42-23-12-13-26-49(42)55(50)38-19-8-3-9-20-38/h1-33H
InChIKeyBSMHGBVJFIIFTH-UHFFFAOYSA-N
MW699.86 g/mol
LogP13.70
Rot. Bonds5

About 3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole

3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole (PubChem CID 138599940) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole
PubChem CID138599940
Molecular FormulaC52H33N3
Molecular Weight699.86 g/mol
Exact Mass699.27
IUPAC Name3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H33N3/c1-4-15-34(16-5-1)47-33-48(54-52(53-47)35-17-6-2-7-18-35)37-27-29-44-45(32-37)41-22-11-10-21-40(41)43-25-14-24-39(51(43)44)36-28-30-50-46(31-36)42-23-12-13-26-49(42)55(50)38-19-8-3-9-20-38/h1-33H
InChIKeyBSMHGBVJFIIFTH-UHFFFAOYSA-N
XLogP13.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 513.70
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

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-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 139366763
2-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 139366734
3-[5-(2,6-diphenylpyrimidin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 138600375
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
3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 118528300
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 138599849
6-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(9-phenylcarbazol-3-yl)carbazol-3-yl]-9-phenylcarbazole
CID 134590951
3-[10-(2,6-diphenyl-4-pyridinyl)triphenylen-1-yl]-9-naphthalen-2-ylcarbazole;3-[10-(2,6-diphenyl-4-pyridinyl)triphenylen-1-yl]-9-phenylcarbazole;3-[10-(2,6-diphenyl-4-pyridinyl)triphenylen-1-yl]-9-(4-phenylphenyl)carbazole
CID 160582877
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
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
2-(12-dibenzofuran-2-yltriphenylen-2-yl)-4,6-diphenylpyridine;3-[11-(4,6-diphenyl-2-pyridinyl)triphenylen-1-yl]-9-phenylcarbazole;2-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-1-yl]-9-phenylcarbazole
CID 159916327

Frequently Asked Questions

What is the IUPAC name of 3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole?
The IUPAC name of 3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole (CID 138599940) is 3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole is c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole?
The InChIKey is BSMHGBVJFIIFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-4-15-34(16-5-1)47-33-48(54-52(53-47)35-17-6-2-7-18-35)37-27-29-44-45(32-37)41-22-11-10-21-40(41)43-25-14-24-39(51(43)44)36-28-30-50-46(31-36)42-23-12-13-26-49(42)55(50)38-19-8-3-9-20-38/h1-33H.
What are the key properties of 3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole?
3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole has a molecular weight of 699.86 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole is sourced from PubChem (CID 138599940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).