4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine

C47H42FN3 — CID 143216469

IUPAC4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine
SMILESCC(C)(C)C1(C)C=Cc2c(c3cc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cccc(F)c4)ccc3n2-c2ccccc2)C1
InChIInChI=1S/C47H42FN3/c1-46(2,3)47(4)30-29-45-43(33-47)42-32-41(27-28-44(42)51(45)37-20-12-7-13-21-37)50(40-22-14-15-34(48)31-40)39-25-23-38(24-26-39)49(35-16-8-5-9-17-35)36-18-10-6-11-19-36/h5-32H,33H2,1-4H3
InChIKeyZPUYSUOXTFLXCP-UHFFFAOYSA-N
MW667.87 g/mol
LogP13.33
Rot. Bonds7

About 4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine

4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine (PubChem CID 143216469) has the molecular formula C47H42FN3 and a molecular weight of 667.87 g/mol. Its IUPAC name is 4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine
PubChem CID143216469
Molecular FormulaC47H42FN3
Molecular Weight667.87 g/mol
Exact Mass667.34
IUPAC Name4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine
SMILESCC(C)(C)C1(C)C=Cc2c(c3cc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cccc(F)c4)ccc3n2-c2ccccc2)C1
InChIInChI=1S/C47H42FN3/c1-46(2,3)47(4)30-29-45-43(33-47)42-32-41(27-28-44(42)51(45)37-20-12-7-13-21-37)50(40-22-14-15-34(48)31-40)39-25-23-38(24-26-39)49(35-16-8-5-9-17-35)36-18-10-6-11-19-36/h5-32H,33H2,1-4H3
InChIKeyZPUYSUOXTFLXCP-UHFFFAOYSA-N
XLogP13.33
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.87
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-N-[4-[4-(4-fluoro-N-(9-phenyl-5,6-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]-9-phenylcarbazol-3-amine
CID 129301071
3-tert-butyl-9-[3-[3-(3-tert-butyl-3-methyl-4H-carbazol-9-yl)phenyl]phenyl]carbazole
CID 123897141
N-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-N,9-diphenyl-5,6-dihydrocarbazol-3-amine
CID 70904528
1-N,4-N-bis(4-fluorophenyl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 58983384
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N,4-bis(4-fluorophenyl)aniline
CID 90193949
N-(3-fluorophenyl)-9-phenyl-N-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-fluoro-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 59844886
6-fluoro-N,9-diphenyl-N-(9-phenylcarbazol-2-yl)carbazol-2-amine
CID 138549150
N-[4-(2,9-diphenylcarbazol-3-yl)phenyl]-3-fluoro-N-phenylaniline
CID 155051690
3-N,6-N-bis(4-fluorophenyl)-9-phenyl-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3,6-diamine
CID 164737736
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
CID 177275836
N,9-diphenyl-N-[9-[4-[4-[4-[3-(N-(9-phenylcarbazol-3-yl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazol-3-amine
CID 172537472
1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 59816026

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine (CID 143216469) is 4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine is CC(C)(C)C1(C)C=Cc2c(c3cc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cccc(F)c4)ccc3n2-c2ccccc2)C1.
What is the InChIKey of 4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine?
The InChIKey is ZPUYSUOXTFLXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42FN3/c1-46(2,3)47(4)30-29-45-43(33-47)42-32-41(27-28-44(42)51(45)37-20-12-7-13-21-37)50(40-22-14-15-34(48)31-40)39-25-23-38(24-26-39)49(35-16-8-5-9-17-35)36-18-10-6-11-19-36/h5-32H,33H2,1-4H3.
What are the key properties of 4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine?
4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine has a molecular weight of 667.87 g/mol, XLogP of 13.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-tert-butyl-6-methyl-9-phenyl-5H-carbazol-3-yl)-4-N-(3-fluorophenyl)-1-N,1-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 143216469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).