4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole

C88H55F3N4 — CID 121401739

IUPAC4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole
SMILESCc1cc(-c2cc(-c3cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)c3)cc3c2ccc2ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C88H55F3N4/c1-54-46-58(48-59(47-54)88(89,90)91)74-51-57(52-75-64-27-9-8-22-55(64)44-45-65(74)75)56-49-62(94-78-38-16-12-30-72(78)86-68(34-20-42-82(86)94)66-32-18-40-80-84(66)70-28-10-14-36-76(70)92(80)60-23-4-2-5-24-60)53-63(50-56)95-79-39-17-13-31-73(79)87-69(35-21-43-83(87)95)67-33-19-41-81-85(67)71-29-11-15-37-77(71)93(81)61-25-6-3-7-26-61/h2-53H,1H3
InChIKeyJTSXRIJPHSSBEC-UHFFFAOYSA-N
MW1225.43 g/mol
LogP24.38
Rot. Bonds8

About 4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole

4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole (PubChem CID 121401739) has the molecular formula C88H55F3N4 and a molecular weight of 1225.43 g/mol. Its IUPAC name is 4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole
PubChem CID121401739
Molecular FormulaC88H55F3N4
Molecular Weight1225.43 g/mol
Exact Mass1224.44
IUPAC Name4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole
SMILESCc1cc(-c2cc(-c3cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)c3)cc3c2ccc2ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C88H55F3N4/c1-54-46-58(48-59(47-54)88(89,90)91)74-51-57(52-75-64-27-9-8-22-55(64)44-45-65(74)75)56-49-62(94-78-38-16-12-30-72(78)86-68(34-20-42-82(86)94)66-32-18-40-80-84(66)70-28-10-14-36-76(70)92(80)60-23-4-2-5-24-60)53-63(50-56)95-79-39-17-13-31-73(79)87-69(35-21-43-83(87)95)67-33-19-41-81-85(67)71-29-11-15-37-77(71)93(81)61-25-6-3-7-26-61/h2-53H,1H3
InChIKeyJTSXRIJPHSSBEC-UHFFFAOYSA-N
XLogP24.38
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.43
LogP ≤ 524.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole?
The IUPAC name of 4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole (CID 121401739) is 4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole.
What is the SMILES notation for 4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole?
The canonical SMILES for 4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole is Cc1cc(-c2cc(-c3cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)c3)cc3c2ccc2ccccc23)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole?
The InChIKey is JTSXRIJPHSSBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H55F3N4/c1-54-46-58(48-59(47-54)88(89,90)91)74-51-57(52-75-64-27-9-8-22-55(64)44-45-65(74)75)56-49-62(94-78-38-16-12-30-72(78)86-68(34-20-42-82(86)94)66-32-18-40-80-84(66)70-28-10-14-36-76(70)92(80)60-23-4-2-5-24-60)53-63(50-56)95-79-39-17-13-31-73(79)87-69(35-21-43-83(87)95)67-33-19-41-81-85(67)71-29-11-15-37-77(71)93(81)61-25-6-3-7-26-61/h2-53H,1H3.
What are the key properties of 4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole?
4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole has a molecular weight of 1225.43 g/mol, XLogP of 24.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[3-[1-[3-methyl-5-(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole is sourced from PubChem (CID 121401739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).