3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline

C57H46N4 — CID 144565221

IUPAC3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2cccc(-c3ccc4c(c3)c3cc(-c5cccc(N(c6ccc(C)cc6)c6ccc(C)cc6)c5)ccc3n4-c3ccccn3)c2)cc1
InChIInChI=1S/C57H46N4/c1-39-14-24-47(25-15-39)59(48-26-16-40(2)17-27-48)51-11-7-9-43(35-51)45-22-32-55-53(37-45)54-38-46(23-33-56(54)61(55)57-13-5-6-34-58-57)44-10-8-12-52(36-44)60(49-28-18-41(3)19-29-49)50-30-20-42(4)21-31-50/h5-38H,1-4H3
InChIKeyJOYJZFDCUUAGHZ-UHFFFAOYSA-N
MW787.02 g/mol
LogP15.69
Rot. Bonds9

About 3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline

3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline (PubChem CID 144565221) has the molecular formula C57H46N4 and a molecular weight of 787.02 g/mol. Its IUPAC name is 3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline.

Molecular Properties

Compound Name3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline
PubChem CID144565221
Molecular FormulaC57H46N4
Molecular Weight787.02 g/mol
Exact Mass786.37
IUPAC Name3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2cccc(-c3ccc4c(c3)c3cc(-c5cccc(N(c6ccc(C)cc6)c6ccc(C)cc6)c5)ccc3n4-c3ccccn3)c2)cc1
InChIInChI=1S/C57H46N4/c1-39-14-24-47(25-15-39)59(48-26-16-40(2)17-27-48)51-11-7-9-43(35-51)45-22-32-55-53(37-45)54-38-46(23-33-56(54)61(55)57-13-5-6-34-58-57)44-10-8-12-52(36-44)60(49-28-18-41(3)19-29-49)50-30-20-42(4)21-31-50/h5-38H,1-4H3
InChIKeyJOYJZFDCUUAGHZ-UHFFFAOYSA-N
XLogP15.69
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.02
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(4-phenylphenyl)-3-(9-pyrimidin-2-ylcarbazol-3-yl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-(6-phenyl-9-pyrimidin-2-ylcarbazol-3-yl)phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-(9-pyrimidin-2-ylcarbazol-2-yl)phenyl]aniline
CID 157152795
N,N-bis(4-methylphenyl)-3-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]aniline;N,N-diphenyl-3-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]aniline;4-[6-(6-methyl-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]-N,N-diphenylaniline
CID 159011512
1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine
CID 66838050
N-[3-(4-methyl-2-pyridinyl)phenyl]-N,12-diphenyl-5-pyridin-2-ylindolo[2,3-g]carbazol-3-amine
CID 140884565
1-N-(4-methylphenyl)-4-N-[4-[4-[3-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 22944759
N-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
N,N-bis(4-methylphenyl)-3-phenylaniline
CID 140818331
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
4-N-[3-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine;1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-5-[3-phenyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]benzene-1,3-diamine;1-N,1-N,3-N,3-N-tetraphenyl-5-[3-phenyl-5-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
CID 162228540
N-[4-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-(4-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]aniline
CID 121312772
9-(4-methyl-2-pyridinyl)-N,14-diphenyl-N-(3-pyridin-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
CID 140884549
N-phenyl-N-[3-(4-phenyl-2-pyridinyl)phenyl]-1,2,3-tripyridin-2-ylindol-6-amine
CID 140933293

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline?
The IUPAC name of 3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline (CID 144565221) is 3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline.
What is the SMILES notation for 3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline?
The canonical SMILES for 3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2cccc(-c3ccc4c(c3)c3cc(-c5cccc(N(c6ccc(C)cc6)c6ccc(C)cc6)c5)ccc3n4-c3ccccn3)c2)cc1.
What is the InChIKey of 3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline?
The InChIKey is JOYJZFDCUUAGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46N4/c1-39-14-24-47(25-15-39)59(48-26-16-40(2)17-27-48)51-11-7-9-43(35-51)45-22-32-55-53(37-45)54-38-46(23-33-56(54)61(55)57-13-5-6-34-58-57)44-10-8-12-52(36-44)60(49-28-18-41(3)19-29-49)50-30-20-42(4)21-31-50/h5-38H,1-4H3.
What are the key properties of 3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline?
3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline has a molecular weight of 787.02 g/mol, XLogP of 15.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline is sourced from PubChem (CID 144565221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).