3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole

C64H70F2N2 — CID 139553771

IUPAC3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole
SMILESCC(C)c1c(-c2cccc(F)c2)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2cccc(F)c2)c(C(C)C)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C64H70F2N2/c1-37(2)55-57(39-19-17-21-45(65)31-39)60(68-53-29-25-43(63(11,12)13)35-49(53)50-36-44(64(14,15)16)26-30-54(50)68)58(40-20-18-22-46(66)32-40)56(38(3)4)59(55)67-51-27-23-41(61(5,6)7)33-47(51)48-34-42(62(8,9)10)24-28-52(48)67/h17-38H,1-16H3
InChIKeyVLSMLUJRLQHADP-UHFFFAOYSA-N
MW905.27 g/mol
LogP18.93
Rot. Bonds6

About 3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole

3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole (PubChem CID 139553771) has the molecular formula C64H70F2N2 and a molecular weight of 905.27 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole
PubChem CID139553771
Molecular FormulaC64H70F2N2
Molecular Weight905.27 g/mol
Exact Mass904.55
IUPAC Name3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole
SMILESCC(C)c1c(-c2cccc(F)c2)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2cccc(F)c2)c(C(C)C)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C64H70F2N2/c1-37(2)55-57(39-19-17-21-45(65)31-39)60(68-53-29-25-43(63(11,12)13)35-49(53)50-36-44(64(14,15)16)26-30-54(50)68)58(40-20-18-22-46(66)32-40)56(38(3)4)59(55)67-51-27-23-41(61(5,6)7)33-47(51)48-34-42(62(8,9)10)24-28-52(48)67/h17-38H,1-16H3
InChIKeyVLSMLUJRLQHADP-UHFFFAOYSA-N
XLogP18.93
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.27
LogP ≤ 518.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole
CID 139553686
1-tert-butyl-3-(3-fluorophenyl)benzene
CID 59066475
3,6-ditert-butyl-9-[3-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole;9-[3-[3-(3,6-difluorocarbazol-9-yl)phenyl]phenyl]-3,6-difluorocarbazole;9-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 158767431
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol
CID 146266863
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
CID 149127050
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol
CID 152763535
4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-2-[3-[3-[4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione;4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4,5,6,7-tetrakis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]propan-2-yl]isoindole-1,3-dione
CID 157451169
2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-3-[3-[2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-tert-butyl-4-(3-fluorophenyl)-3-hydroxyphenoxy]propoxy]-4-tert-butyl-6-(3-fluorophenyl)phenol
CID 142714849
9-[2,6-bis(2-carbazol-9-ylpropan-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(2-fluorophenyl)phenyl]-3,6-ditert-butylcarbazole
CID 147893149
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
CID 168845296

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole (CID 139553771) is 3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole is CC(C)c1c(-c2cccc(F)c2)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2cccc(F)c2)c(C(C)C)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole?
The InChIKey is VLSMLUJRLQHADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H70F2N2/c1-37(2)55-57(39-19-17-21-45(65)31-39)60(68-53-29-25-43(63(11,12)13)35-49(53)50-36-44(64(14,15)16)26-30-54(50)68)58(40-20-18-22-46(66)32-40)56(38(3)4)59(55)67-51-27-23-41(61(5,6)7)33-47(51)48-34-42(62(8,9)10)24-28-52(48)67/h17-38H,1-16H3.
What are the key properties of 3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole?
3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole has a molecular weight of 905.27 g/mol, XLogP of 18.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole is sourced from PubChem (CID 139553771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).