9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole

C54H35N3 — CID 139500861

IUPAC9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3c2)cc1
InChIInChI=1S/C54H35N3/c1-4-16-36(17-5-1)39-28-29-48-47-26-14-15-27-52(47)57(53(48)34-39)43-31-41(49-33-40-22-10-11-23-44(40)45-24-12-13-25-46(45)49)30-42(32-43)51-35-50(37-18-6-2-7-19-37)55-54(56-51)38-20-8-3-9-21-38/h1-35H
InChIKeyNIXUZJPDUSDDOW-UHFFFAOYSA-N
MW725.90 g/mol
LogP14.22
Rot. Bonds6

About 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole

9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole (PubChem CID 139500861) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole.

Molecular Properties

Compound Name9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
PubChem CID139500861
Molecular FormulaC54H35N3
Molecular Weight725.90 g/mol
Exact Mass725.28
IUPAC Name9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3c2)cc1
InChIInChI=1S/C54H35N3/c1-4-16-36(17-5-1)39-28-29-48-47-26-14-15-27-52(47)57(53(48)34-39)43-31-41(49-33-40-22-10-11-23-44(40)45-24-12-13-25-46(45)49)30-42(32-43)51-35-50(37-18-6-2-7-19-37)55-54(56-51)38-20-8-3-9-21-38/h1-35H
InChIKeyNIXUZJPDUSDDOW-UHFFFAOYSA-N
XLogP14.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 514.22
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

9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole
CID 139500561
2-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-triphenylen-2-ylphenyl]carbazole
CID 139500401
9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
CID 139500477
9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]-5-triphenylen-2-ylphenyl]-2-phenylcarbazole;9-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-2-phenylcarbazole;9-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-2-phenylcarbazole
CID 162102961
3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole
CID 139500873
2-[9-(3,5-diphenylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 71286955
2-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 71287038
9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole
CID 139500830
9-[3-(6-phenanthren-9-yl-4-phenyl-2-pyridinyl)-5-triphenylen-2-ylphenyl]-2-phenylcarbazole
CID 139500855
9-[3-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 167223796
9-[3-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]phenyl]-5-phenylphenyl]carbazole
CID 58943730
9-(3-phenylphenyl)-2-[3-[4-[2-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]carbazole;9-(3-phenylphenyl)-2-[3-[4-[4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidin-2-yl]phenyl]phenyl]carbazole;9-(3-phenylphenyl)-2-[3-[4-[4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 159653116

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole?
The IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole (CID 139500861) is 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole.
What is the SMILES notation for 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole?
The canonical SMILES for 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole is c1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3c2)cc1.
What is the InChIKey of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole?
The InChIKey is NIXUZJPDUSDDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c1-4-16-36(17-5-1)39-28-29-48-47-26-14-15-27-52(47)57(53(48)34-39)43-31-41(49-33-40-22-10-11-23-44(40)45-24-12-13-25-46(45)49)30-42(32-43)51-35-50(37-18-6-2-7-19-37)55-54(56-51)38-20-8-3-9-21-38/h1-35H.
What are the key properties of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole?
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole has a molecular weight of 725.90 g/mol, XLogP of 14.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole is sourced from PubChem (CID 139500861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).