3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole

C54H34N4 — CID 88559257

IUPAC3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6ccc7ccccc7c6c5)ccc43)n2)cc1
InChIInChI=1S/C54H34N4/c1-3-14-37(15-4-1)48-34-49(38-16-5-2-6-17-38)56-54(55-48)58-51-22-12-10-20-44(51)47-32-40(27-30-53(47)58)39-26-29-52-46(31-39)43-19-9-11-21-50(43)57(52)41-28-25-36-24-23-35-13-7-8-18-42(35)45(36)33-41/h1-34H
InChIKeyHHDBAQXVJDFTEZ-UHFFFAOYSA-N
MW738.89 g/mol
LogP13.98
Rot. Bonds5

About 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole

3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole (PubChem CID 88559257) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole.

Molecular Properties

Compound Name3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole
PubChem CID88559257
Molecular FormulaC54H34N4
Molecular Weight738.89 g/mol
Exact Mass738.28
IUPAC Name3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6ccc7ccccc7c6c5)ccc43)n2)cc1
InChIInChI=1S/C54H34N4/c1-3-14-37(15-4-1)48-34-49(38-16-5-2-6-17-38)56-54(55-48)58-51-22-12-10-20-44(51)47-32-40(27-30-53(47)58)39-26-29-52-46(31-39)43-19-9-11-21-50(43)57(52)41-28-25-36-24-23-35-13-7-8-18-42(35)45(36)33-41/h1-34H
InChIKeyHHDBAQXVJDFTEZ-UHFFFAOYSA-N
XLogP13.98
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-9-ylcarbazole
CID 162054699
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 88559249
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511118
3-(3-carbazol-9-ylphenyl)-6-(4,6-diphenyl-2-pyridinyl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole
CID 144573716
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenanthren-9-ylcarbazole
CID 158148776
2-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
CID 121444219
9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole;9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 160629026
3-[9-[4,6-di(triphenylen-2-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenanthren-2-ylcarbazole;3-[9-[4,6-di(triphenylen-2-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenanthren-3-ylcarbazole
CID 157495476
3-(9-phenylcarbazol-3-yl)-9-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 134236668
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(4,6-diphenylpyrimidin-2-yl)carbazole
CID 58511641
3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 90182891
23-(4,6-diphenylpyrimidin-2-yl)-23-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 121432065

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole?
The IUPAC name of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole (CID 88559257) is 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole.
What is the SMILES notation for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole?
The canonical SMILES for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6ccc7ccccc7c6c5)ccc43)n2)cc1.
What is the InChIKey of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole?
The InChIKey is HHDBAQXVJDFTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-3-14-37(15-4-1)48-34-49(38-16-5-2-6-17-38)56-54(55-48)58-51-22-12-10-20-44(51)47-32-40(27-30-53(47)58)39-26-29-52-46(31-39)43-19-9-11-21-50(43)57(52)41-28-25-36-24-23-35-13-7-8-18-42(35)45(36)33-41/h1-34H.
What are the key properties of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole?
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole has a molecular weight of 738.89 g/mol, XLogP of 13.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenanthren-3-ylcarbazole is sourced from PubChem (CID 88559257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).