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

C88H52F6N4 — CID 121404354

IUPAC4-[9-[3-[1-[3,5-bis(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole
SMILESFC(F)(F)c1cc(-c2cc(-c3cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)c3)cc3c2ccc2ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C88H52F6N4/c89-87(90,91)57-45-56(46-58(51-57)88(92,93)94)73-49-55(50-74-63-26-8-7-21-53(63)43-44-64(73)74)54-47-61(97-77-37-15-11-29-71(77)85-67(33-19-41-81(85)97)65-31-17-39-79-83(65)69-27-9-13-35-75(69)95(79)59-22-3-1-4-23-59)52-62(48-54)98-78-38-16-12-30-72(78)86-68(34-20-42-82(86)98)66-32-18-40-80-84(66)70-28-10-14-36-76(70)96(80)60-24-5-2-6-25-60/h1-52H
InChIKeyBJHXUXRVDJFDQR-UHFFFAOYSA-N
MW1279.40 g/mol
LogP25.09
Rot. Bonds8

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

4-[9-[3-[1-[3,5-bis(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole (PubChem CID 121404354) has the molecular formula C88H52F6N4 and a molecular weight of 1279.40 g/mol. Its IUPAC name is 4-[9-[3-[1-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole
PubChem CID121404354
Molecular FormulaC88H52F6N4
Molecular Weight1279.40 g/mol
Exact Mass1278.41
IUPAC Name4-[9-[3-[1-[3,5-bis(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole
SMILESFC(F)(F)c1cc(-c2cc(-c3cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)c3)cc3c2ccc2ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C88H52F6N4/c89-87(90,91)57-45-56(46-58(51-57)88(92,93)94)73-49-55(50-74-63-26-8-7-21-53(63)43-44-64(73)74)54-47-61(97-77-37-15-11-29-71(77)85-67(33-19-41-81(85)97)65-31-17-39-79-83(65)69-27-9-13-35-75(69)95(79)59-22-3-1-4-23-59)52-62(48-54)98-78-38-16-12-30-72(78)86-68(34-20-42-82(86)98)66-32-18-40-80-84(66)70-28-10-14-36-76(70)96(80)60-24-5-2-6-25-60/h1-52H
InChIKeyBJHXUXRVDJFDQR-UHFFFAOYSA-N
XLogP25.09
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.40
LogP ≤ 525.09
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-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole (CID 121404354) is 4-[9-[3-[1-[3,5-bis(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-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole is FC(F)(F)c1cc(-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-[3,5-bis(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole?
The InChIKey is BJHXUXRVDJFDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H52F6N4/c89-87(90,91)57-45-56(46-58(51-57)88(92,93)94)73-49-55(50-74-63-26-8-7-21-53(63)43-44-64(73)74)54-47-61(97-77-37-15-11-29-71(77)85-67(33-19-41-81(85)97)65-31-17-39-79-83(65)69-27-9-13-35-75(69)95(79)59-22-3-1-4-23-59)52-62(48-54)98-78-38-16-12-30-72(78)86-68(34-20-42-82(86)98)66-32-18-40-80-84(66)70-28-10-14-36-76(70)96(80)60-24-5-2-6-25-60/h1-52H.
What are the key properties of 4-[9-[3-[1-[3,5-bis(trifluoromethyl)phenyl]phenanthren-3-yl]-5-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole?
4-[9-[3-[1-[3,5-bis(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 1279.40 g/mol, XLogP of 25.09, 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-[3,5-bis(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 121404354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).