N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline

C58H39N3S — CID 71038551

IUPACN-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline
SMILESc1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc(N(c7ccccc7)c7ccc(-n8c9ccccc9c9ccccc98)cc7)cc6)ccc54)cc3)s2)cc1
InChIInChI=1S/C58H39N3S/c1-3-13-41(14-4-1)57-37-38-58(62-57)42-25-30-47(31-26-42)61-55-22-12-9-19-51(55)52-39-43(27-36-56(52)61)40-23-28-45(29-24-40)59(44-15-5-2-6-16-44)46-32-34-48(35-33-46)60-53-20-10-7-17-49(53)50-18-8-11-21-54(50)60/h1-39H
InChIKeyPBBYNGQXDVWHTK-UHFFFAOYSA-N
MW810.04 g/mol
LogP16.41
Rot. Bonds8

About N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline

N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline (PubChem CID 71038551) has the molecular formula C58H39N3S and a molecular weight of 810.04 g/mol. Its IUPAC name is N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline.

Molecular Properties

Compound NameN-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline
PubChem CID71038551
Molecular FormulaC58H39N3S
Molecular Weight810.04 g/mol
Exact Mass809.29
IUPAC NameN-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline
SMILESc1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc(N(c7ccccc7)c7ccc(-n8c9ccccc9c9ccccc98)cc7)cc6)ccc54)cc3)s2)cc1
InChIInChI=1S/C58H39N3S/c1-3-13-41(14-4-1)57-37-38-58(62-57)42-25-30-47(31-26-42)61-55-22-12-9-19-51(55)52-39-43(27-36-56(52)61)40-23-28-45(29-24-40)59(44-15-5-2-6-16-44)46-32-34-48(35-33-46)60-53-20-10-7-17-49(53)50-18-8-11-21-54(50)60/h1-39H
InChIKeyPBBYNGQXDVWHTK-UHFFFAOYSA-N
XLogP16.41
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.04
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-phenyl-1-N-[4-[9-phenyl-6-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]-4-N,4-N-bis[4-(N-[4-[9-phenyl-6-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]anilino)phenyl]benzene-1,4-diamine
CID 118402477
4-phenyl-N-(4-phenylphenyl)-N-[4-[9-[3-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]aniline
CID 58281754
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150
N-[4-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-(4-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]aniline
CID 121312772
4-phenyl-N-[4-[3-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 90185795
9-(4-phenylphenyl)-3-[4-[5-[5-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]carbazole
CID 177093533
4-(4-carbazol-9-ylphenyl)-N-[4-[3-[3-[4-[4-(4-carbazol-9-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenyl]phenyl]phenyl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 88848896
4-phenyl-N-(4-phenylphenyl)-N-[4-[6-(5-phenylthiophen-2-yl)-9-[3-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]aniline
CID 58281727
N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59469837
4-[4-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[4-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]phenyl]aniline
CID 71493884
N-phenyl-4-(4-phenylphenyl)-N-[4-[6-phenyl-9-[4-(4-phenylphenyl)phenyl]carbazol-3-yl]phenyl]aniline
CID 122524703
3-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 161050252

Frequently Asked Questions

What is the IUPAC name of N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline?
The IUPAC name of N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline (CID 71038551) is N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline.
What is the SMILES notation for N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline?
The canonical SMILES for N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline is c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc(N(c7ccccc7)c7ccc(-n8c9ccccc9c9ccccc98)cc7)cc6)ccc54)cc3)s2)cc1.
What is the InChIKey of N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline?
The InChIKey is PBBYNGQXDVWHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3S/c1-3-13-41(14-4-1)57-37-38-58(62-57)42-25-30-47(31-26-42)61-55-22-12-9-19-51(55)52-39-43(27-36-56(52)61)40-23-28-45(29-24-40)59(44-15-5-2-6-16-44)46-32-34-48(35-33-46)60-53-20-10-7-17-49(53)50-18-8-11-21-54(50)60/h1-39H.
What are the key properties of N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline?
N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline has a molecular weight of 810.04 g/mol, XLogP of 16.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline is sourced from PubChem (CID 71038551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).