5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole

C51H35N3 — CID 134603721

IUPAC5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)c5ccccc45)n3)cc21
InChIInChI=1S/C51H35N3/c1-51(2)43-22-12-10-19-37(43)38-25-24-35(29-44(38)51)46-31-45(32-14-4-3-5-15-32)52-50(53-46)41-26-27-48(39-20-9-8-18-36(39)41)54-47-23-13-11-21-40(47)42-28-33-16-6-7-17-34(33)30-49(42)54/h3-31H,1-2H3
InChIKeyWKTXHKUMWWYWGK-UHFFFAOYSA-N
MW689.86 g/mol
LogP13.19
Rot. Bonds4

About 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole

5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole (PubChem CID 134603721) has the molecular formula C51H35N3 and a molecular weight of 689.86 g/mol. Its IUPAC name is 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole
PubChem CID134603721
Molecular FormulaC51H35N3
Molecular Weight689.86 g/mol
Exact Mass689.28
IUPAC Name5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)c5ccccc45)n3)cc21
InChIInChI=1S/C51H35N3/c1-51(2)43-22-12-10-19-37(43)38-25-24-35(29-44(38)51)46-31-45(32-14-4-3-5-15-32)52-50(53-46)41-26-27-48(39-20-9-8-18-36(39)41)54-47-23-13-11-21-40(47)42-28-33-16-6-7-17-34(33)30-49(42)54/h3-31H,1-2H3
InChIKeyWKTXHKUMWWYWGK-UHFFFAOYSA-N
XLogP13.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 134603713
9-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]-3,6-diphenylcarbazole
CID 167237394
5-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole;5-[6-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]benzo[b]carbazole;5-[6-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 158426400
5-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole;5-[5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 158002184
5-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 165154807
5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 149412485
1-(9,9-dimethylfluoren-2-yl)-5-[4-(4-naphthalen-1-ylquinazolin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 146542508
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidine
CID 168779140
5-[4-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 134603724
12-[4-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 139362236
5-[4-(9,9,10,10-tetramethylphenanthren-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 170259879
5-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]benzo[b]carbazole;5-[5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]benzo[b]carbazole;5-[6-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 158124931

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole?
The IUPAC name of 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole (CID 134603721) is 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole?
The canonical SMILES for 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)c5ccccc45)n3)cc21.
What is the InChIKey of 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole?
The InChIKey is WKTXHKUMWWYWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3/c1-51(2)43-22-12-10-19-37(43)38-25-24-35(29-44(38)51)46-31-45(32-14-4-3-5-15-32)52-50(53-46)41-26-27-48(39-20-9-8-18-36(39)41)54-47-23-13-11-21-40(47)42-28-33-16-6-7-17-34(33)30-49(42)54/h3-31H,1-2H3.
What are the key properties of 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole?
5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole has a molecular weight of 689.86 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole is sourced from PubChem (CID 134603721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).