3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline

C59H42N4 — CID 139455606

IUPAC3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline
SMILESCN(c1ccccc1)c1cccc(-c2ccc(-n3c4ccccc4c4cc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)ccc43)cc2)c1-c1ccccc1
InChIInChI=1S/C59H42N4/c1-62(48-26-12-5-13-27-48)57-31-17-29-50(58(57)44-22-10-4-11-23-44)41-32-35-49(36-33-41)63-55-30-15-14-28-51(55)52-39-46(34-37-56(52)63)45-24-16-25-47(38-45)59-60-53(42-18-6-2-7-19-42)40-54(61-59)43-20-8-3-9-21-43/h2-40H,1H3
InChIKeyRSUHUTFWXDLSDQ-UHFFFAOYSA-N
MW807.01 g/mol
LogP15.34
Rot. Bonds9

About 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline

3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline (PubChem CID 139455606) has the molecular formula C59H42N4 and a molecular weight of 807.01 g/mol. Its IUPAC name is 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline.

Molecular Properties

Compound Name3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline
PubChem CID139455606
Molecular FormulaC59H42N4
Molecular Weight807.01 g/mol
Exact Mass806.34
IUPAC Name3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline
SMILESCN(c1ccccc1)c1cccc(-c2ccc(-n3c4ccccc4c4cc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)ccc43)cc2)c1-c1ccccc1
InChIInChI=1S/C59H42N4/c1-62(48-26-12-5-13-27-48)57-31-17-29-50(58(57)44-22-10-4-11-23-44)41-32-35-49(36-33-41)63-55-30-15-14-28-51(55)52-39-46(34-37-56(52)63)45-24-16-25-47(38-45)59-60-53(42-18-6-2-7-19-42)40-54(61-59)43-20-8-3-9-21-43/h2-40H,1H3
InChIKeyRSUHUTFWXDLSDQ-UHFFFAOYSA-N
XLogP15.34
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N,2-diphenyl-3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]phenyl]aniline
CID 139455521
9-[4-[6-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 134242078
3-[9-[3-[4-(2,6-diphenylphenyl)-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 134236907
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
9-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole
CID 130359579
10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one
CID 90209129
9-[4-[2,6-bis[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630575
1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149305
2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole
CID 71287046
2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole;3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole
CID 157082857
1-N-methyl-4-N,4-N-diphenyl-1-N-[2-phenyl-3-(9-phenylcarbazol-2-yl)phenyl]benzene-1,4-diamine
CID 144831047
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline?
The IUPAC name of 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline (CID 139455606) is 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline.
What is the SMILES notation for 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline?
The canonical SMILES for 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline is CN(c1ccccc1)c1cccc(-c2ccc(-n3c4ccccc4c4cc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)ccc43)cc2)c1-c1ccccc1.
What is the InChIKey of 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline?
The InChIKey is RSUHUTFWXDLSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N4/c1-62(48-26-12-5-13-27-48)57-31-17-29-50(58(57)44-22-10-4-11-23-44)41-32-35-49(36-33-41)63-55-30-15-14-28-51(55)52-39-46(34-37-56(52)63)45-24-16-25-47(38-45)59-60-53(42-18-6-2-7-19-42)40-54(61-59)43-20-8-3-9-21-43/h2-40H,1H3.
What are the key properties of 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline?
3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline has a molecular weight of 807.01 g/mol, XLogP of 15.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-N-methyl-N,2-diphenylaniline is sourced from PubChem (CID 139455606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).