N-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline

C46H42N4O3 — CID 58903594

IUPACN-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline
SMILESCCC(C)Oc1cc(OC(C)CC)cc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)o2)c1
InChIInChI=1S/C46H42N4O3/c1-5-31(3)51-39-28-34(29-40(30-39)52-32(4)6-2)46-48-47-45(53-46)33-20-22-36(23-21-33)49(35-14-8-7-9-15-35)37-24-26-38(27-25-37)50-43-18-12-10-16-41(43)42-17-11-13-19-44(42)50/h7-32H,5-6H2,1-4H3
InChIKeyCCSQJWKWMRKHGB-UHFFFAOYSA-N
MW698.87 g/mol
LogP12.33
Rot. Bonds12

About N-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline

N-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline (PubChem CID 58903594) has the molecular formula C46H42N4O3 and a molecular weight of 698.87 g/mol. Its IUPAC name is N-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline
PubChem CID58903594
Molecular FormulaC46H42N4O3
Molecular Weight698.87 g/mol
Exact Mass698.33
IUPAC NameN-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline
SMILESCCC(C)Oc1cc(OC(C)CC)cc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)o2)c1
InChIInChI=1S/C46H42N4O3/c1-5-31(3)51-39-28-34(29-40(30-39)52-32(4)6-2)46-48-47-45(53-46)33-20-22-36(23-21-33)49(35-14-8-7-9-15-35)37-24-26-38(27-25-37)50-43-18-12-10-16-41(43)42-17-11-13-19-44(42)50/h7-32H,5-6H2,1-4H3
InChIKeyCCSQJWKWMRKHGB-UHFFFAOYSA-N
XLogP12.33
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3-phenylphenyl)carbazol-3-amine
CID 58903542
N,9-diphenyl-N-[4-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]carbazol-3-amine
CID 58903714
4-naphthalen-2-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]aniline
CID 59489386
N-(4-carbazol-9-ylphenyl)-4-[5-[4-(4-ethoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline;N-(4-carbazol-9-ylphenyl)-4-[5-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline;N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline
CID 158754722
2-phenyl-5-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-1,3,4-oxadiazole
CID 59489385
4-(6,9-diphenylcarbazol-3-yl)-N-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]aniline;N-[4-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline;4-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)-N-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]aniline;4-[6-(4-naphthalen-2-ylphenyl)-9-phenylcarbazol-3-yl]-N-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]aniline;N-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158158334
N,4-bis(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 90296019
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 160833805
N-(4-carbazol-9-ylphenyl)-4-[2,5-diphenyl-4-[4-(N-phenylanilino)phenyl]phenyl]-N-phenylaniline
CID 176611462
3-N-(4-carbazol-9-ylphenyl)-1-N,5-N-bis[4-(4-carbazol-9-ylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 88673333
N-[4-[4-[4-(N-(4-carbazol-9-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 156545419
4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 20607981

Frequently Asked Questions

What is the IUPAC name of N-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline?
The IUPAC name of N-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline (CID 58903594) is N-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline.
What is the SMILES notation for N-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline?
The canonical SMILES for N-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline is CCC(C)Oc1cc(OC(C)CC)cc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)o2)c1.
What is the InChIKey of N-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline?
The InChIKey is CCSQJWKWMRKHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4O3/c1-5-31(3)51-39-28-34(29-40(30-39)52-32(4)6-2)46-48-47-45(53-46)33-20-22-36(23-21-33)49(35-14-8-7-9-15-35)37-24-26-38(27-25-37)50-43-18-12-10-16-41(43)42-17-11-13-19-44(42)50/h7-32H,5-6H2,1-4H3.
What are the key properties of N-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline?
N-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline has a molecular weight of 698.87 g/mol, XLogP of 12.33, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbazol-9-ylphenyl)-4-[5-[3,5-di(butan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-yl]-N-phenylaniline is sourced from PubChem (CID 58903594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).