9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole

C107H110FN5 — CID 59512830

IUPAC9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cc(F)cc(-c3nccc4c(-c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)c5)cccc34)c2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C107H110FN5/c1-100(2,3)67-28-36-91-83(53-67)84-54-68(101(4,5)6)29-37-92(84)110(91)76-49-64(50-77(61-76)111-93-38-30-69(102(7,8)9)55-85(93)86-56-70(103(10,11)12)31-39-94(86)111)63-46-66(48-75(108)47-63)99-82-27-25-26-80(81(82)44-45-109-99)65-51-78(112-95-40-32-71(104(13,14)15)57-87(95)88-58-72(105(16,17)18)33-41-96(88)112)62-79(52-65)113-97-42-34-73(106(19,20)21)59-89(97)90-60-74(107(22,23)24)35-43-98(90)113/h25-62H,1-24H3
InChIKeyVWFZKQNBZCFBCZ-UHFFFAOYSA-N
MW1485.09 g/mol
LogP30.14
Rot. Bonds7

About 9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole

9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole (PubChem CID 59512830) has the molecular formula C107H110FN5 and a molecular weight of 1485.09 g/mol. Its IUPAC name is 9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole
PubChem CID59512830
Molecular FormulaC107H110FN5
Molecular Weight1485.09 g/mol
Exact Mass1483.87
IUPAC Name9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cc(F)cc(-c3nccc4c(-c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)c5)cccc34)c2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C107H110FN5/c1-100(2,3)67-28-36-91-83(53-67)84-54-68(101(4,5)6)29-37-92(84)110(91)76-49-64(50-77(61-76)111-93-38-30-69(102(7,8)9)55-85(93)86-56-70(103(10,11)12)31-39-94(86)111)63-46-66(48-75(108)47-63)99-82-27-25-26-80(81(82)44-45-109-99)65-51-78(112-95-40-32-71(104(13,14)15)57-87(95)88-58-72(105(16,17)18)33-41-96(88)112)62-79(52-65)113-97-42-34-73(106(19,20)21)59-89(97)90-60-74(107(22,23)24)35-43-98(90)113/h25-62H,1-24H3
InChIKeyVWFZKQNBZCFBCZ-UHFFFAOYSA-N
XLogP30.14
TPSA32.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001485.09
LogP ≤ 530.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole with MolForge

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Related Compounds

2-(1-Benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride
CID 164624791
3,6-Ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole
CID 99652784
8-Fluoro-5,6,11-trimethylpyrido[4,3-b]carbazole
CID 56676380
5,10-Dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium chloride
CID 164611513
5,9-Dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164612817
5,10-Dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164615976
5,9-Dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium chloride
CID 164618343
5,9-Dimethyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164624059
2-(1-Benzylindol-6-yl)-5,9-dimethylphenanthridin-5-ium chloride
CID 164625709
5,10-Dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164628151
6-Benzyl-5,11-dimethyl-6H-pyrido[4,3-B]carbazole
CID 331284
12,13,30,31-Tetrabutyl-3,4,21,22,39,40,43,44-octafluoro-1,6,19,24-tetrazaundecacyclo[22.12.2.22,5.26,16.220,23.010,15.027,38.028,33.034,37.09,42.019,41]tetratetraconta-2,4,7,9,11,13,15,17,20(40),21,23(39),25,27,29,31,33,35,37,41,43-icosaene
CID 168305683

Frequently Asked Questions

What is the IUPAC name of 9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole?
The IUPAC name of 9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole (CID 59512830) is 9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cc(F)cc(-c3nccc4c(-c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)c5)cccc34)c2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of 9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole?
The InChIKey is VWFZKQNBZCFBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H110FN5/c1-100(2,3)67-28-36-91-83(53-67)84-54-68(101(4,5)6)29-37-92(84)110(91)76-49-64(50-77(61-76)111-93-38-30-69(102(7,8)9)55-85(93)86-56-70(103(10,11)12)31-39-94(86)111)63-46-66(48-75(108)47-63)99-82-27-25-26-80(81(82)44-45-109-99)65-51-78(112-95-40-32-71(104(13,14)15)57-87(95)88-58-72(105(16,17)18)33-41-96(88)112)62-79(52-65)113-97-42-34-73(106(19,20)21)59-89(97)90-60-74(107(22,23)24)35-43-98(90)113/h25-62H,1-24H3.
What are the key properties of 9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole?
9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole has a molecular weight of 1485.09 g/mol, XLogP of 30.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[1-[3-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-fluorophenyl]isoquinolin-5-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 59512830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).