9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole

C60H42F12N4 — CID 59357287

IUPAC9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
SMILESCC(C)(C)c1ccc(-c2c3ccc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)cc3c(-c3ccc(C(C)(C)C)cn3)c3ccc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)cc23)nc1
InChIInChI=1S/C60H42F12N4/c1-55(2,3)35-7-17-47(73-29-35)53-39-15-13-38(76-51-21-11-33(59(67,68)69)25-43(51)44-26-34(60(70,71)72)12-22-52(44)76)28-46(39)54(48-18-8-36(30-74-48)56(4,5)6)40-16-14-37(27-45(40)53)75-49-19-9-31(57(61,62)63)23-41(49)42-24-32(58(64,65)66)10-20-50(42)75/h7-30H,1-6H3
InChIKeyJCDAJRYKJGRNEG-UHFFFAOYSA-N
MW1047.00 g/mol
LogP18.98
Rot. Bonds4

About 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole

9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole (PubChem CID 59357287) has the molecular formula C60H42F12N4 and a molecular weight of 1047.00 g/mol. Its IUPAC name is 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole.

Molecular Properties

Compound Name9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
PubChem CID59357287
Molecular FormulaC60H42F12N4
Molecular Weight1047.00 g/mol
Exact Mass1046.32
IUPAC Name9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
SMILESCC(C)(C)c1ccc(-c2c3ccc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)cc3c(-c3ccc(C(C)(C)C)cn3)c3ccc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)cc23)nc1
InChIInChI=1S/C60H42F12N4/c1-55(2,3)35-7-17-47(73-29-35)53-39-15-13-38(76-51-21-11-33(59(67,68)69)25-43(51)44-26-34(60(70,71)72)12-22-52(44)76)28-46(39)54(48-18-8-36(30-74-48)56(4,5)6)40-16-14-37(27-45(40)53)75-49-19-9-31(57(61,62)63)23-41(49)42-24-32(58(64,65)66)10-20-50(42)75/h7-30H,1-6H3
InChIKeyJCDAJRYKJGRNEG-UHFFFAOYSA-N
XLogP18.98
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.00
LogP ≤ 518.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole?
The IUPAC name of 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole (CID 59357287) is 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole.
What is the SMILES notation for 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole?
The canonical SMILES for 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole is CC(C)(C)c1ccc(-c2c3ccc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)cc3c(-c3ccc(C(C)(C)C)cn3)c3ccc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)cc23)nc1.
What is the InChIKey of 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole?
The InChIKey is JCDAJRYKJGRNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42F12N4/c1-55(2,3)35-7-17-47(73-29-35)53-39-15-13-38(76-51-21-11-33(59(67,68)69)25-43(51)44-26-34(60(70,71)72)12-22-52(44)76)28-46(39)54(48-18-8-36(30-74-48)56(4,5)6)40-16-14-37(27-45(40)53)75-49-19-9-31(57(61,62)63)23-41(49)42-24-32(58(64,65)66)10-20-50(42)75/h7-30H,1-6H3.
What are the key properties of 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole?
9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole has a molecular weight of 1047.00 g/mol, XLogP of 18.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butyl-2-pyridinyl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole is sourced from PubChem (CID 59357287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).