1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole

C58H38N4 — CID 118149455

IUPAC1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc5c6ccccc6n(-c6ccc(-c7cccc8c9ccccc9n(-c9ccccc9)c78)cc6)c45)c3)n2)cc1
InChIInChI=1S/C58H38N4/c1-4-17-40(18-5-1)52-38-53(41-19-6-2-7-20-41)60-58(59-52)43-22-14-21-42(37-43)47-28-16-30-51-49-26-11-13-32-55(49)62(57(47)51)45-35-33-39(34-36-45)46-27-15-29-50-48-25-10-12-31-54(48)61(56(46)50)44-23-8-3-9-24-44/h1-38H
InChIKeyQKSQFEWXJHSBEE-UHFFFAOYSA-N
MW790.97 g/mol
LogP15.01
Rot. Bonds7

About 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole

1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole (PubChem CID 118149455) has the molecular formula C58H38N4 and a molecular weight of 790.97 g/mol. Its IUPAC name is 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole.

Molecular Properties

Compound Name1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole
PubChem CID118149455
Molecular FormulaC58H38N4
Molecular Weight790.97 g/mol
Exact Mass790.31
IUPAC Name1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc5c6ccccc6n(-c6ccc(-c7cccc8c9ccccc9n(-c9ccccc9)c78)cc6)c45)c3)n2)cc1
InChIInChI=1S/C58H38N4/c1-4-17-40(18-5-1)52-38-53(41-19-6-2-7-20-41)60-58(59-52)43-22-14-21-42(37-43)47-28-16-30-51-49-26-11-13-32-55(49)62(57(47)51)45-35-33-39(34-36-45)46-27-15-29-50-48-25-10-12-31-54(48)61(56(46)50)44-23-8-3-9-24-44/h1-38H
InChIKeyQKSQFEWXJHSBEE-UHFFFAOYSA-N
XLogP15.01
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149305
12-[4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-11-phenylindolo[2,3-a]carbazole
CID 155240392
1-[4-[3-[2-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149315
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-phenylcarbazole
CID 146491445
1-[4-[4-(4-naphthalen-1-ylphenyl)-6-[4-(4-phenylphenyl)phenyl]-2-pyridinyl]phenyl]-9-phenylcarbazole
CID 161458696
1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149319
9-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole
CID 130359579
1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole
CID 156634449
9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901389
9-[3-[4-(4-carbazol-9-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901397
1-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole;1-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 158026928
1-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole;3-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[2-(9-phenylcarbazol-1-yl)phenyl]carbazole
CID 160899736

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole?
The IUPAC name of 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole (CID 118149455) is 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole.
What is the SMILES notation for 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole?
The canonical SMILES for 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc5c6ccccc6n(-c6ccc(-c7cccc8c9ccccc9n(-c9ccccc9)c78)cc6)c45)c3)n2)cc1.
What is the InChIKey of 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole?
The InChIKey is QKSQFEWXJHSBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4/c1-4-17-40(18-5-1)52-38-53(41-19-6-2-7-20-41)60-58(59-52)43-22-14-21-42(37-43)47-28-16-30-51-49-26-11-13-32-55(49)62(57(47)51)45-35-33-39(34-36-45)46-27-15-29-50-48-25-10-12-31-54(48)61(56(46)50)44-23-8-3-9-24-44/h1-38H.
What are the key properties of 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole?
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole has a molecular weight of 790.97 g/mol, XLogP of 15.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole is sourced from PubChem (CID 118149455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).