9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole

C54H33N9 — CID 58827948

IUPAC9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1ncc(-c2cc(-c3cnc(-n4c5ccccc5c5ccccc54)nc3)cc(-c3cnc(-n4c5ccccc5c5ccccc54)nc3)c2)cn1
InChIInChI=1S/C54H33N9/c1-7-19-46-40(13-1)41-14-2-8-20-47(41)61(46)52-55-28-37(29-56-52)34-25-35(38-30-57-53(58-31-38)62-48-21-9-3-15-42(48)43-16-4-10-22-49(43)62)27-36(26-34)39-32-59-54(60-33-39)63-50-23-11-5-17-44(50)45-18-6-12-24-51(45)63/h1-33H
InChIKeyWOLMHRFLVPMWOW-UHFFFAOYSA-N
MW807.92 g/mol
LogP12.35
Rot. Bonds6

About 9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole

9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole (PubChem CID 58827948) has the molecular formula C54H33N9 and a molecular weight of 807.92 g/mol. Its IUPAC name is 9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole.

Molecular Properties

Compound Name9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole
PubChem CID58827948
Molecular FormulaC54H33N9
Molecular Weight807.92 g/mol
Exact Mass807.29
IUPAC Name9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1ncc(-c2cc(-c3cnc(-n4c5ccccc5c5ccccc54)nc3)cc(-c3cnc(-n4c5ccccc5c5ccccc54)nc3)c2)cn1
InChIInChI=1S/C54H33N9/c1-7-19-46-40(13-1)41-14-2-8-20-47(41)61(46)52-55-28-37(29-56-52)34-25-35(38-30-57-53(58-31-38)62-48-21-9-3-15-42(48)43-16-4-10-22-49(43)62)27-36(26-34)39-32-59-54(60-33-39)63-50-23-11-5-17-44(50)45-18-6-12-24-51(45)63/h1-33H
InChIKeyWOLMHRFLVPMWOW-UHFFFAOYSA-N
XLogP12.35
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.92
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-(4-phenylphenyl)-11-(5-phenylpyrimidin-2-yl)indolo[3,2-b]carbazole
CID 155139599
3-(9-phenylcarbazol-3-yl)-9-[5-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 90086331
3-phenyl-7-(4-phenylphenyl)-5-(5-phenylpyrimidin-2-yl)indolo[2,3-b]carbazole
CID 164788234
3-[9-(4-phenoxyphenyl)carbazol-3-yl]-9-[5-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 90086423
9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole
CID 59194567
9-[4-carbazol-9-yl-6-[4-[3-[4-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 58943291
9-[4-carbazol-9-yl-6-[3-phenyl-5-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 168742447
9-[3-[3,5-bis[3,5-di(carbazol-9-yl)phenyl]phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 102341656
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
18-phenyl-10-(5-phenylpyrimidin-2-yl)-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene
CID 90222785
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
5-[5-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 134427122

Frequently Asked Questions

What is the IUPAC name of 9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole?
The IUPAC name of 9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole (CID 58827948) is 9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole.
What is the SMILES notation for 9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole?
The canonical SMILES for 9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole is c1ccc2c(c1)c1ccccc1n2-c1ncc(-c2cc(-c3cnc(-n4c5ccccc5c5ccccc54)nc3)cc(-c3cnc(-n4c5ccccc5c5ccccc54)nc3)c2)cn1.
What is the InChIKey of 9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole?
The InChIKey is WOLMHRFLVPMWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N9/c1-7-19-46-40(13-1)41-14-2-8-20-47(41)61(46)52-55-28-37(29-56-52)34-25-35(38-30-57-53(58-31-38)62-48-21-9-3-15-42(48)43-16-4-10-22-49(43)62)27-36(26-34)39-32-59-54(60-33-39)63-50-23-11-5-17-44(50)45-18-6-12-24-51(45)63/h1-33H.
What are the key properties of 9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole?
9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole has a molecular weight of 807.92 g/mol, XLogP of 12.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[3,5-bis(2-carbazol-9-ylpyrimidin-5-yl)phenyl]pyrimidin-2-yl]carbazole is sourced from PubChem (CID 58827948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).