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

C44H37N3 — CID 155374933

IUPAC3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(C34CC5CC(CC(c6ccc7c(c6)c6ccccc6n7-c6ccccc6)(C5)C3)C4)n2)cc1
InChIInChI=1S/C44H37N3/c1-4-12-32(13-5-1)38-24-39(33-14-6-2-7-15-33)46-42(45-38)44-27-30-22-31(28-44)26-43(25-30,29-44)34-20-21-41-37(23-34)36-18-10-11-19-40(36)47(41)35-16-8-3-9-17-35/h1-21,23-24,30-31H,22,25-29H2
InChIKeyXTXBEDRFTCWIQF-UHFFFAOYSA-N
MW607.80 g/mol
LogP10.70
Rot. Bonds5

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

3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole (PubChem CID 155374933) has the molecular formula C44H37N3 and a molecular weight of 607.80 g/mol. Its IUPAC name is 3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole
PubChem CID155374933
Molecular FormulaC44H37N3
Molecular Weight607.80 g/mol
Exact Mass607.30
IUPAC Name3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(C34CC5CC(CC(c6ccc7c(c6)c6ccccc6n7-c6ccccc6)(C5)C3)C4)n2)cc1
InChIInChI=1S/C44H37N3/c1-4-12-32(13-5-1)38-24-39(33-14-6-2-7-15-33)46-42(45-38)44-27-30-22-31(28-44)26-43(25-30,29-44)34-20-21-41-37(23-34)36-18-10-11-19-40(36)47(41)35-16-8-3-9-17-35/h1-21,23-24,30-31H,22,25-29H2
InChIKeyXTXBEDRFTCWIQF-UHFFFAOYSA-N
XLogP10.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2,6-dipyridin-3-yl-4-pyridinyl)-1-adamantyl]-9-phenylcarbazole
CID 155374966
3-[3-(4-ethenylphenyl)-1-adamantyl]-9-phenylcarbazole
CID 121422322
9-[4-[3-(4-carbazol-9-ylphenyl)-1-adamantyl]phenyl]carbazole;9-[4-[4-[3-[4-(4-carbazol-9-ylphenyl)phenyl]-1-adamantyl]phenyl]phenyl]carbazole
CID 157166578
9-[4-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]phenyl]carbazole;3-[3-(4-ethenylphenyl)-1-adamantyl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9-phenyl-6-(9-phenylcarbazol-2-yl)carbazole
CID 162083574
9-[4-[3,5-bis(4-carbazol-9-ylphenyl)-1-adamantyl]phenyl]carbazole
CID 141391404
9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole
CID 155332262
3-(2-bromo-2-adamantyl)-9-phenylcarbazole
CID 155642852
4-[3-[3-[7-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-1-adamantyl]phenyl]benzonitrile
CID 164818758
[4-[6-[4-(1-adamantyl)phenyl]-2-carbazol-9-ylpyrimidin-4-yl]phenyl]-triphenylsilane
CID 171574383
2-[4-[4-(1-adamantyl)phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 169054901
3-(2,6-diphenyl-4-pyridinyl)-9-phenylcarbazole
CID 70934573
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole?
The IUPAC name of 3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole (CID 155374933) is 3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole?
The canonical SMILES for 3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole is c1ccc(-c2cc(-c3ccccc3)nc(C34CC5CC(CC(c6ccc7c(c6)c6ccccc6n7-c6ccccc6)(C5)C3)C4)n2)cc1.
What is the InChIKey of 3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole?
The InChIKey is XTXBEDRFTCWIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N3/c1-4-12-32(13-5-1)38-24-39(33-14-6-2-7-15-33)46-42(45-38)44-27-30-22-31(28-44)26-43(25-30,29-44)34-20-21-41-37(23-34)36-18-10-11-19-40(36)47(41)35-16-8-3-9-17-35/h1-21,23-24,30-31H,22,25-29H2.
What are the key properties of 3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole?
3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole has a molecular weight of 607.80 g/mol, XLogP of 10.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-diphenylpyrimidin-2-yl)-1-adamantyl]-9-phenylcarbazole is sourced from PubChem (CID 155374933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).