3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole

C47H37N — CID 144803336

IUPAC3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole
SMILESCCC(C)c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c4ccccc4c4ccccc4c3c2)cccc1-c1ccccc1C
InChIInChI=1S/C47H37N/c1-4-30(2)47-35(21-13-22-42(47)34-15-6-5-14-31(34)3)32-24-27-46-44(28-32)41-20-11-12-23-45(41)48(46)33-25-26-40-38-18-8-7-16-36(38)37-17-9-10-19-39(37)43(40)29-33/h5-30H,4H2,1-3H3
InChIKeyKFMWNDJYPLIMML-UHFFFAOYSA-N
MW615.82 g/mol
LogP13.40
Rot. Bonds5

About 3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole

3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole (PubChem CID 144803336) has the molecular formula C47H37N and a molecular weight of 615.82 g/mol. Its IUPAC name is 3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole.

Molecular Properties

Compound Name3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole
PubChem CID144803336
Molecular FormulaC47H37N
Molecular Weight615.82 g/mol
Exact Mass615.29
IUPAC Name3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole
SMILESCCC(C)c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c4ccccc4c4ccccc4c3c2)cccc1-c1ccccc1C
InChIInChI=1S/C47H37N/c1-4-30(2)47-35(21-13-22-42(47)34-15-6-5-14-31(34)3)32-24-27-46-44(28-32)41-20-11-12-23-45(41)48(46)33-25-26-40-38-18-8-7-16-36(38)37-17-9-10-19-39(37)43(40)29-33/h5-30H,4H2,1-3H3
InChIKeyKFMWNDJYPLIMML-UHFFFAOYSA-N
XLogP13.40
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-[4-methyl-3-(2-methylphenyl)phenyl]-3-(3-triphenylen-2-ylphenyl)carbazole;propane
CID 144907309
3-(9-phenylcarbazol-4-yl)-9-triphenylen-2-ylcarbazole
CID 146270951
9-(5,6-dihydrotriphenylen-2-yl)-3-[4-methyl-3-(2-methylphenyl)phenyl]carbazole
CID 166969507
3-(6-phenyldibenzothiophen-4-yl)-9-triphenylen-2-ylcarbazole
CID 87156299
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 146226350
2-(2-methylphenyl)-9-(3-methylphenyl)carbazole
CID 170942462
2-carbazol-9-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 121274428
9-[6,10-di(carbazol-9-yl)triphenylen-2-yl]carbazole
CID 122548627
5,9-diphenyl-3-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 134369810
4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118179695
9-[3-chloro-4-(2-methylphenyl)phenyl]-3,6-bis(2,6-dimethylphenyl)carbazole
CID 166084545
5,11-di(triphenylen-2-yl)indolo[3,2-b]carbazole
CID 166009559

Frequently Asked Questions

What is the IUPAC name of 3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole?
The IUPAC name of 3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole (CID 144803336) is 3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole.
What is the SMILES notation for 3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole?
The canonical SMILES for 3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole is CCC(C)c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c4ccccc4c4ccccc4c3c2)cccc1-c1ccccc1C.
What is the InChIKey of 3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole?
The InChIKey is KFMWNDJYPLIMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N/c1-4-30(2)47-35(21-13-22-42(47)34-15-6-5-14-31(34)3)32-24-27-46-44(28-32)41-20-11-12-23-45(41)48(46)33-25-26-40-38-18-8-7-16-36(38)37-17-9-10-19-39(37)43(40)29-33/h5-30H,4H2,1-3H3.
What are the key properties of 3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole?
3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole has a molecular weight of 615.82 g/mol, XLogP of 13.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butan-2-yl-3-(2-methylphenyl)phenyl]-9-triphenylen-2-ylcarbazole is sourced from PubChem (CID 144803336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).