4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole

C46H29N3 — CID 170248307

IUPAC4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole
SMILESc1ccc(-c2ccccc2-c2cc(-c3cccc4[nH]c5ccccc5c34)nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)n2)cc1
InChIInChI=1S/C46H29N3/c1-2-11-29(12-3-1)34-15-6-7-16-37(34)43-28-44(39-18-10-20-42-45(39)38-17-8-9-19-41(38)47-42)49-46(48-43)32-22-21-31-24-25-35-33-14-5-4-13-30(33)23-26-36(35)40(31)27-32/h1-28,47H
InChIKeyZZQFMFDAIYGOSB-UHFFFAOYSA-N
MW623.76 g/mol
LogP12.24
Rot. Bonds4

About 4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole

4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole (PubChem CID 170248307) has the molecular formula C46H29N3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole.

Molecular Properties

Compound Name4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole
PubChem CID170248307
Molecular FormulaC46H29N3
Molecular Weight623.76 g/mol
Exact Mass623.24
IUPAC Name4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole
SMILESc1ccc(-c2ccccc2-c2cc(-c3cccc4[nH]c5ccccc5c34)nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)n2)cc1
InChIInChI=1S/C46H29N3/c1-2-11-29(12-3-1)34-15-6-7-16-37(34)43-28-44(39-18-10-20-42-45(39)38-17-8-9-19-41(38)47-42)49-46(48-43)32-22-21-31-24-25-35-33-14-5-4-13-30(33)23-26-36(35)40(31)27-32/h1-28,47H
InChIKeyZZQFMFDAIYGOSB-UHFFFAOYSA-N
XLogP12.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 512.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9H-carbazole
CID 121306346
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4-(8-phenylnaphthalen-1-yl)-6-(2-phenylphenyl)pyrimidine
CID 177076732
4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9H-carbazole
CID 121477925
4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine
CID 142515691
2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 157117117
2-(2-chrysen-3-ylphenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 164747995
4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine
CID 122448075
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4-(4-phenylnaphthalen-1-yl)-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 177076674
ethane;4-phenyl-9H-carbazole
CID 168948755
2-(4-chrysen-4-ylphenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 157471965
2-[2-(4-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 169302450
7-phenyl-11H-benzo[a]carbazole
CID 166849770

Frequently Asked Questions

What is the IUPAC name of 4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole?
The IUPAC name of 4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole (CID 170248307) is 4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole.
What is the SMILES notation for 4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole?
The canonical SMILES for 4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole is c1ccc(-c2ccccc2-c2cc(-c3cccc4[nH]c5ccccc5c34)nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)n2)cc1.
What is the InChIKey of 4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole?
The InChIKey is ZZQFMFDAIYGOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3/c1-2-11-29(12-3-1)34-15-6-7-16-37(34)43-28-44(39-18-10-20-42-45(39)38-17-8-9-19-41(38)47-42)49-46(48-43)32-22-21-31-24-25-35-33-14-5-4-13-30(33)23-26-36(35)40(31)27-32/h1-28,47H.
What are the key properties of 4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole?
4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole has a molecular weight of 623.76 g/mol, XLogP of 12.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chrysen-3-yl-6-(2-phenylphenyl)pyrimidin-4-yl]-9H-carbazole is sourced from PubChem (CID 170248307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).