3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole

C58H38N4O — CID 90086423

IUPAC3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
SMILESc1ccc(Oc2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)cn5)ccc43)cc2)cc1
InChIInChI=1S/C58H38N4O/c1-3-11-39(12-4-1)40-19-21-41(22-20-40)42-23-25-43(26-24-42)46-37-59-58(60-38-46)62-55-18-10-8-16-51(55)53-36-45(28-34-57(53)62)44-27-33-56-52(35-44)50-15-7-9-17-54(50)61(56)47-29-31-49(32-30-47)63-48-13-5-2-6-14-48/h1-38H
InChIKeyBIFCYIYUERBWRP-UHFFFAOYSA-N
MW806.97 g/mol
LogP15.13
Rot. Bonds8

About 3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole

3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole (PubChem CID 90086423) has the molecular formula C58H38N4O and a molecular weight of 806.97 g/mol. Its IUPAC name is 3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole.

Molecular Properties

Compound Name3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
PubChem CID90086423
Molecular FormulaC58H38N4O
Molecular Weight806.97 g/mol
Exact Mass806.30
IUPAC Name3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
SMILESc1ccc(Oc2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)cn5)ccc43)cc2)cc1
InChIInChI=1S/C58H38N4O/c1-3-11-39(12-4-1)40-19-21-41(22-20-40)42-23-25-43(26-24-42)46-37-59-58(60-38-46)62-55-18-10-8-16-51(55)53-36-45(28-34-57(53)62)44-27-33-56-52(35-44)50-15-7-9-17-54(50)61(56)47-29-31-49(32-30-47)63-48-13-5-2-6-14-48/h1-38H
InChIKeyBIFCYIYUERBWRP-UHFFFAOYSA-N
XLogP15.13
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.97
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(9-phenylcarbazol-3-yl)-9-[5-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 90086331
5-(4-phenylphenyl)-11-(5-phenylpyrimidin-2-yl)indolo[3,2-b]carbazole
CID 155139599
3-phenyl-7-(4-phenylphenyl)-5-(5-phenylpyrimidin-2-yl)indolo[2,3-b]carbazole
CID 164788234
3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-9-phenylcarbazole
CID 140904941
3-[9-(3,5-diphenoxyphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 118220359
3-(9-phenylcarbazol-3-yl)-9-[5-[2-(2-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[5-[2-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 158454964
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158667860
5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole
CID 90086351
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[4-[4-[4-[3-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590322

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole?
The IUPAC name of 3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole (CID 90086423) is 3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole.
What is the SMILES notation for 3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole?
The canonical SMILES for 3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole is c1ccc(Oc2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)cn5)ccc43)cc2)cc1.
What is the InChIKey of 3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole?
The InChIKey is BIFCYIYUERBWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4O/c1-3-11-39(12-4-1)40-19-21-41(22-20-40)42-23-25-43(26-24-42)46-37-59-58(60-38-46)62-55-18-10-8-16-51(55)53-36-45(28-34-57(53)62)44-27-33-56-52(35-44)50-15-7-9-17-54(50)61(56)47-29-31-49(32-30-47)63-48-13-5-2-6-14-48/h1-38H.
What are the key properties of 3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole?
3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole has a molecular weight of 806.97 g/mol, XLogP of 15.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole is sourced from PubChem (CID 90086423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).