3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole

C48H34N4 — CID 90086417

IUPAC3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
SMILESCCn1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nccc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)n3)ccc21
InChIInChI=1S/C48H34N4/c1-2-51-44-17-8-6-15-39(44)41-30-36(23-25-45(41)51)37-24-26-47-42(31-37)40-16-7-9-18-46(40)52(47)48-49-28-27-43(50-48)38-14-10-13-35(29-38)34-21-19-33(20-22-34)32-11-4-3-5-12-32/h3-31H,2H2,1H3
InChIKeyIOPZOQFHOKTAGO-UHFFFAOYSA-N
MW666.83 g/mol
LogP12.37
Rot. Bonds6

About 3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole

3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole (PubChem CID 90086417) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole.

Molecular Properties

Compound Name3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
PubChem CID90086417
Molecular FormulaC48H34N4
Molecular Weight666.83 g/mol
Exact Mass666.28
IUPAC Name3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
SMILESCCn1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nccc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)n3)ccc21
InChIInChI=1S/C48H34N4/c1-2-51-44-17-8-6-15-39(44)41-30-36(23-25-45(41)51)37-24-26-47-42(31-37)40-16-7-9-18-46(40)52(47)48-49-28-27-43(50-48)38-14-10-13-35(29-38)34-21-19-33(20-22-34)32-11-4-3-5-12-32/h3-31H,2H2,1H3
InChIKeyIOPZOQFHOKTAGO-UHFFFAOYSA-N
XLogP12.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,9-diphenyl-6-[9-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazol-3-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazole
CID 158736028
3-(9-phenylcarbazol-3-yl)-9-[4-[5-(3-phenylphenyl)-3-pyridinyl]pyrimidin-2-yl]carbazole
CID 90086381
3-(9-phenylcarbazol-2-yl)-9-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 118028979
2-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)pyrimidin-2-yl]carbazole
CID 118083964
9-ethyl-3-(3-pyridin-2-ylphenyl)carbazole
CID 58435161
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-ethylcarbazole
CID 58556574
2,5-bis[9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazol-2-yl]-1,3,4-thiadiazole
CID 122594001
9-ethyl-3-phenyl-6-(3-phenylphenyl)carbazole
CID 167189399
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-ethylcarbazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-ethylcarbazole
CID 160897853
3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 90182891
11,11-dimethyl-5-phenyl-2-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]indeno[1,2-b]carbazole
CID 90050448
3-[9-[4-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;[4-[3-[2-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]pyrimidin-4-yl]phenyl]phenyl]-dimethyl-phenylsilane
CID 157487848

Frequently Asked Questions

What is the IUPAC name of 3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole?
The IUPAC name of 3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole (CID 90086417) is 3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole.
What is the SMILES notation for 3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole?
The canonical SMILES for 3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole is CCn1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nccc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)n3)ccc21.
What is the InChIKey of 3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole?
The InChIKey is IOPZOQFHOKTAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4/c1-2-51-44-17-8-6-15-39(44)41-30-36(23-25-45(41)51)37-24-26-47-42(31-37)40-16-7-9-18-46(40)52(47)48-49-28-27-43(50-48)38-14-10-13-35(29-38)34-21-19-33(20-22-34)32-11-4-3-5-12-32/h3-31H,2H2,1H3.
What are the key properties of 3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole?
3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole has a molecular weight of 666.83 g/mol, XLogP of 12.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-ethylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole is sourced from PubChem (CID 90086417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).