2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole

C53H34F3N7O2 — CID 160821380

IUPAC2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole
SMILESCC(c1cnc(-n2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc32)nc1)C(F)(F)F
InChIInChI=1S/C53H34F3N7O2/c1-32(53(54,55)56)33-30-59-52(60-31-33)63-48-28-36(64-34-16-20-40-38-10-2-4-12-44(38)61(46(40)26-34)50-14-6-8-24-57-50)18-22-42(48)43-23-19-37(29-49(43)63)65-35-17-21-41-39-11-3-5-13-45(39)62(47(41)27-35)51-15-7-9-25-58-51/h2-32H,1H3
InChIKeyUPYYWXOZLTYCET-UHFFFAOYSA-N
MW857.90 g/mol
LogP13.81
Rot. Bonds8

About 2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole

2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole (PubChem CID 160821380) has the molecular formula C53H34F3N7O2 and a molecular weight of 857.90 g/mol. Its IUPAC name is 2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole.

Molecular Properties

Compound Name2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole
PubChem CID160821380
Molecular FormulaC53H34F3N7O2
Molecular Weight857.90 g/mol
Exact Mass857.27
IUPAC Name2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole
SMILESCC(c1cnc(-n2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc32)nc1)C(F)(F)F
InChIInChI=1S/C53H34F3N7O2/c1-32(53(54,55)56)33-30-59-52(60-31-33)63-48-28-36(64-34-16-20-40-38-10-2-4-12-44(38)61(46(40)26-34)50-14-6-8-24-57-50)18-22-42(48)43-23-19-37(29-49(43)63)65-35-17-21-41-39-11-3-5-13-45(39)62(47(41)27-35)51-15-7-9-25-58-51/h2-32H,1H3
InChIKeyUPYYWXOZLTYCET-UHFFFAOYSA-N
XLogP13.81
TPSA84.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.90
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-1,3-oxazole
CID 141495117
2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 160515373
9-pyridin-2-yl-2-(3-quinolin-2-ylphenoxy)carbazole
CID 161376299
2-[(2-propan-2-yl-6-pyrazol-1-yl-4-pyridinyl)oxy]-9-pyridin-2-ylcarbazole
CID 155675531
2-(3-pyrazol-1-ylphenoxy)-9-pyridin-2-ylcarbazole
CID 140794986
6-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[1,5-f]phenanthridine
CID 153411413
9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140948681
2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole
CID 160876596
16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610692
5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 140950178
2-[3-[3-(4-tert-butylphenyl)-2H-triazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 162274979

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole?
The IUPAC name of 2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole (CID 160821380) is 2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole.
What is the SMILES notation for 2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole?
The canonical SMILES for 2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole is CC(c1cnc(-n2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc32)nc1)C(F)(F)F.
What is the InChIKey of 2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole?
The InChIKey is UPYYWXOZLTYCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34F3N7O2/c1-32(53(54,55)56)33-30-59-52(60-31-33)63-48-28-36(64-34-16-20-40-38-10-2-4-12-44(38)61(46(40)26-34)50-14-6-8-24-57-50)18-22-42(48)43-23-19-37(29-49(43)63)65-35-17-21-41-39-11-3-5-13-45(39)62(47(41)27-35)51-15-7-9-25-58-51/h2-32H,1H3.
What are the key properties of 2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole?
2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole has a molecular weight of 857.90 g/mol, XLogP of 13.81, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole is sourced from PubChem (CID 160821380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).