3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole

C78H46F6N6 — CID 118261783

IUPAC3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
SMILESFC(F)(F)c1cc(-c2cc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C78H46F6N6/c79-77(80,81)53-38-52(39-54(45-53)78(82,83)84)67-46-66(85-76(86-67)90-71-29-14-8-23-59(71)63-35-31-50(44-75(63)90)48-33-37-73-65(42-48)61-25-10-13-28-70(61)88(73)56-19-5-2-6-20-56)51-16-15-21-57(40-51)89-68-26-11-7-22-58(68)62-34-30-49(43-74(62)89)47-32-36-72-64(41-47)60-24-9-12-27-69(60)87(72)55-17-3-1-4-18-55/h1-46H
InChIKeyJEDVBFLQBOSNFB-UHFFFAOYSA-N
MW1181.26 g/mol
LogP21.57
Rot. Bonds8

About 3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole

3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole (PubChem CID 118261783) has the molecular formula C78H46F6N6 and a molecular weight of 1181.26 g/mol. Its IUPAC name is 3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
PubChem CID118261783
Molecular FormulaC78H46F6N6
Molecular Weight1181.26 g/mol
Exact Mass1180.37
IUPAC Name3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
SMILESFC(F)(F)c1cc(-c2cc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C78H46F6N6/c79-77(80,81)53-38-52(39-54(45-53)78(82,83)84)67-46-66(85-76(86-67)90-71-29-14-8-23-59(71)63-35-31-50(44-75(63)90)48-33-37-73-65(42-48)61-25-10-13-28-70(61)88(73)56-19-5-2-6-20-56)51-16-15-21-57(40-51)89-68-26-11-7-22-58(68)62-34-30-49(43-74(62)89)47-32-36-72-64(41-47)60-24-9-12-27-69(60)87(72)55-17-3-1-4-18-55/h1-46H
InChIKeyJEDVBFLQBOSNFB-UHFFFAOYSA-N
XLogP21.57
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.26
LogP ≤ 521.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole (CID 118261783) is 3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole is FC(F)(F)c1cc(-c2cc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The InChIKey is JEDVBFLQBOSNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46F6N6/c79-77(80,81)53-38-52(39-54(45-53)78(82,83)84)67-46-66(85-76(86-67)90-71-29-14-8-23-59(71)63-35-31-50(44-75(63)90)48-33-37-73-65(42-48)61-25-10-13-28-70(61)88(73)56-19-5-2-6-20-56)51-16-15-21-57(40-51)89-68-26-11-7-22-58(68)62-34-30-49(43-74(62)89)47-32-36-72-64(41-47)60-24-9-12-27-69(60)87(72)55-17-3-1-4-18-55/h1-46H.
What are the key properties of 3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole has a molecular weight of 1181.26 g/mol, XLogP of 21.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 118261783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).