2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole

C58H38N4 — CID 58511315

IUPAC2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5cc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)ccc54)n3)c2)cc1
InChIInChI=1S/C58H38N4/c1-4-16-39(17-5-1)41-20-14-22-45(34-41)52-38-53(46-23-15-21-42(35-46)40-18-6-2-7-19-40)60-58(59-52)62-55-29-13-11-27-49(55)51-36-43(31-33-56(51)62)44-30-32-50-48-26-10-12-28-54(48)61(57(50)37-44)47-24-8-3-9-25-47/h1-38H
InChIKeyBVLXSXDZDFJLPH-UHFFFAOYSA-N
MW790.97 g/mol
LogP15.01
Rot. Bonds7

About 2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole

2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 58511315) has the molecular formula C58H38N4 and a molecular weight of 790.97 g/mol. Its IUPAC name is 2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID58511315
Molecular FormulaC58H38N4
Molecular Weight790.97 g/mol
Exact Mass790.31
IUPAC Name2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5cc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)ccc54)n3)c2)cc1
InChIInChI=1S/C58H38N4/c1-4-16-39(17-5-1)41-20-14-22-45(34-41)52-38-53(46-23-15-21-42(35-46)40-18-6-2-7-19-40)60-58(59-52)62-55-29-13-11-27-49(55)51-36-43(31-33-56(51)62)44-30-32-50-48-26-10-12-28-54(48)61(57(50)37-44)47-24-8-3-9-25-47/h1-38H
InChIKeyBVLXSXDZDFJLPH-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

2-[3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]phenyl]-7,9-diphenylcarbazole
CID 90182884
3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 90182891
2-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
CID 121444219
9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole;9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 160629026
3-(9-phenylcarbazol-3-yl)-9-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 134236668
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511118
9-(4,6-diphenylpyrimidin-2-yl)-2-(9-phenylcarbazol-3-yl)-6-[3-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 138459281
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-[3-[6-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 170096012
3-[9-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 134236514
3-phenyl-9-[4-[3-(9-phenylcarbazol-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole;3-phenyl-9-[4-(9-phenylcarbazol-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 158449783
9-[3-[2-[2,7-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(2,4-diphenylphenyl)pyrimidin-4-yl]phenyl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole;9-[4-[3-[2,7-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole
CID 159652525
11-phenyl-12-[3-[6-phenyl-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]indolo[2,3-a]carbazole
CID 121465287

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (CID 58511315) is 2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5cc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)ccc54)n3)c2)cc1.
What is the InChIKey of 2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is BVLXSXDZDFJLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4/c1-4-16-39(17-5-1)41-20-14-22-45(34-41)52-38-53(46-23-15-21-42(35-46)40-18-6-2-7-19-40)60-58(59-52)62-55-29-13-11-27-49(55)51-36-43(31-33-56(51)62)44-30-32-50-48-26-10-12-28-54(48)61(57(50)37-44)47-24-8-3-9-25-47/h1-38H.
What are the key properties of 2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole 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 2-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 58511315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).