3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane

C57H45N3 — CID 145327566

IUPAC3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane
SMILESCC.CC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)c3c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cccc3n4-c3ccc(-c4ccccc4)cc3)ccc21
InChIInChI=1S/C55H39N3.C2H6/c1-55(2)47-23-13-12-21-43(47)45-33-40(27-31-48(45)55)41-28-32-51-46(34-41)53-44(22-14-24-52(53)58(51)42-29-25-37(26-30-42)36-15-6-3-7-16-36)50-35-49(38-17-8-4-9-18-38)56-54(57-50)39-19-10-5-11-20-39;1-2/h3-35H,1-2H3;1-2H3
InChIKeyZAZRGUCEUNMCNR-UHFFFAOYSA-N
MW772.01 g/mol
LogP15.24
Rot. Bonds6

About 3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane

3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane (PubChem CID 145327566) has the molecular formula C57H45N3 and a molecular weight of 772.01 g/mol. Its IUPAC name is 3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane.

Molecular Properties

Compound Name3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane
PubChem CID145327566
Molecular FormulaC57H45N3
Molecular Weight772.01 g/mol
Exact Mass771.36
IUPAC Name3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane
SMILESCC.CC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)c3c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cccc3n4-c3ccc(-c4ccccc4)cc3)ccc21
InChIInChI=1S/C55H39N3.C2H6/c1-55(2)47-23-13-12-21-43(47)45-33-40(27-31-48(45)55)41-28-32-51-46(34-41)53-44(22-14-24-52(53)58(51)42-29-25-37(26-30-42)36-15-6-3-7-16-36)50-35-49(38-17-8-4-9-18-38)56-54(57-50)39-19-10-5-11-20-39;1-2/h3-35H,1-2H3;1-2H3
InChIKeyZAZRGUCEUNMCNR-UHFFFAOYSA-N
XLogP15.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.01
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(9,9-dimethylfluoren-2-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole
CID 163759437
3-(9,9-dimethylfluoren-2-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-phenylcarbazole
CID 145327908
5-[3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]-3,9-diphenylcarbazole
CID 129265309
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazole
CID 145327538
3-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 67678496
3-[9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158207100
9-[4-[6-(4-carbazol-9-ylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 67678690
4-(9,9-dimethylfluoren-3-yl)-2-(4,6-diphenylpyrimidin-2-yl)-9-phenylcarbazole
CID 162775342
3-[9-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)-6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazole;9-(9,9-dimethylfluoren-2-yl)-3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole
CID 160991667
3-deuterio-6-[4-[4-(6-deuterio-9-phenylcarbazol-3-yl)phenyl]phenyl]-9-phenylcarbazole;3-(9,9-dimethylfluoren-3-yl)-9-(3,5-diphenylphenyl)carbazole;3-(9,9-dimethylfluoren-3-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole;3-(9,9-dimethylfluoren-3-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole;3-(9,9-dimethylfluoren-3-yl)-9-[3-[3-(3-phenylphenyl)phenyl]phenyl]carbazole;3-[4-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]phenyl]-9-phenylcarbazole
CID 157078880
3-(9,9-dimethylfluoren-3-yl)-9-[4-[3-(9,9-dimethylfluoren-3-yl)carbazol-9-yl]-6-[4-[4-[4-[3-(9,9-dimethylfluoren-3-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 126632340
9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenylcarbazole
CID 158012983

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane?
The IUPAC name of 3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane (CID 145327566) is 3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane.
What is the SMILES notation for 3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane?
The canonical SMILES for 3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane is CC.CC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)c3c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cccc3n4-c3ccc(-c4ccccc4)cc3)ccc21.
What is the InChIKey of 3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane?
The InChIKey is ZAZRGUCEUNMCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3.C2H6/c1-55(2)47-23-13-12-21-43(47)45-33-40(27-31-48(45)55)41-28-32-51-46(34-41)53-44(22-14-24-52(53)58(51)42-29-25-37(26-30-42)36-15-6-3-7-16-36)50-35-49(38-17-8-4-9-18-38)56-54(57-50)39-19-10-5-11-20-39;1-2/h3-35H,1-2H3;1-2H3.
What are the key properties of 3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane?
3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane has a molecular weight of 772.01 g/mol, XLogP of 15.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethylfluoren-3-yl)-5-(2,6-diphenylpyrimidin-4-yl)-9-(4-phenylphenyl)carbazole;ethane is sourced from PubChem (CID 145327566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).