4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole

C41H35F3N2 — CID 142335555

IUPAC4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole
SMILESCC1=CC=CC2C1c1ccccc1N2c1cc(-c2ccc(C)cc2C(F)(F)F)cc(-n2c3c(c4c(C)cccc42)CCC=C3)c1C
InChIInChI=1S/C41H35F3N2/c1-24-19-20-29(32(21-24)41(42,43)44)28-22-37(45-33-15-7-5-13-30(33)39-25(2)11-9-17-35(39)45)27(4)38(23-28)46-34-16-8-6-14-31(34)40-26(3)12-10-18-36(40)46/h5,7-13,15-23,35,39H,6,14H2,1-4H3
InChIKeyIXNNXIGUEMAJBO-UHFFFAOYSA-N
MW612.74 g/mol
LogP11.32
Rot. Bonds3

About 4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole

4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole (PubChem CID 142335555) has the molecular formula C41H35F3N2 and a molecular weight of 612.74 g/mol. Its IUPAC name is 4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole
PubChem CID142335555
Molecular FormulaC41H35F3N2
Molecular Weight612.74 g/mol
Exact Mass612.28
IUPAC Name4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole
SMILESCC1=CC=CC2C1c1ccccc1N2c1cc(-c2ccc(C)cc2C(F)(F)F)cc(-n2c3c(c4c(C)cccc42)CCC=C3)c1C
InChIInChI=1S/C41H35F3N2/c1-24-19-20-29(32(21-24)41(42,43)44)28-22-37(45-33-15-7-5-13-30(33)39-25(2)11-9-17-35(39)45)27(4)38(23-28)46-34-16-8-6-14-31(34)40-26(3)12-10-18-36(40)46/h5,7-13,15-23,35,39H,6,14H2,1-4H3
InChIKeyIXNNXIGUEMAJBO-UHFFFAOYSA-N
XLogP11.32
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
CID 146413450
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 167280225
4,9-dimethyl-4a,9a-dihydrocarbazole
CID 144920089
4-phenyl-9-[2-[2-(5-phenyl-3,4-dihydrocarbazol-9-yl)phenyl]phenyl]carbazole
CID 167285061
(10Z,12Z)-8-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-8-azatricyclo[7.4.2.02,7]pentadeca-2,4,6,10,12-pentaen-14-yne
CID 167114097
5,11-bis(4-methylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 71134727
9-[4-[4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2,5-dimethylphenyl]phenyl]carbazole
CID 71097259
9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 137401527
2,3-bis(4,5-dimethylcarbazol-9-yl)-5-[2-(trifluoromethyl)phenyl]benzonitrile;9-[2-(4,5-dimethylcarbazol-9-yl)-3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]-4,5-dimethylcarbazole
CID 157485515
5-[9-[9-(4-phenylphenyl)carbazol-2-yl]carbazol-4-yl]-9,10-dihydro-8H-cyclohepta[b]indole
CID 170372142
3-[9-(9-phenyl-4a,9a-dihydrocarbazol-4-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 170139674
6-[3-(4-methylphenyl)phenyl]-9-(3-phenylphenyl)-3,4-dihydrocarbazole
CID 144639948

Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole?
The IUPAC name of 4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole (CID 142335555) is 4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole.
What is the SMILES notation for 4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole?
The canonical SMILES for 4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole is CC1=CC=CC2C1c1ccccc1N2c1cc(-c2ccc(C)cc2C(F)(F)F)cc(-n2c3c(c4c(C)cccc42)CCC=C3)c1C.
What is the InChIKey of 4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole?
The InChIKey is IXNNXIGUEMAJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F3N2/c1-24-19-20-29(32(21-24)41(42,43)44)28-22-37(45-33-15-7-5-13-30(33)39-25(2)11-9-17-35(39)45)27(4)38(23-28)46-34-16-8-6-14-31(34)40-26(3)12-10-18-36(40)46/h5,7-13,15-23,35,39H,6,14H2,1-4H3.
What are the key properties of 4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole?
4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole has a molecular weight of 612.74 g/mol, XLogP of 11.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-[2-methyl-3-(5-methyl-3,4-dihydrocarbazol-9-yl)-5-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-4a,9a-dihydrocarbazole is sourced from PubChem (CID 142335555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).