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

C64H70F2N2 — CID 139553686

IUPAC3,6-ditert-butyl-9-[4-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole
SMILESCC(C)c1c(-c2ccccc2F)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2ccccc2F)c(C(C)C)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C64H70F2N2/c1-37(2)55-57(43-21-17-19-23-49(43)65)60(68-53-31-27-41(63(11,12)13)35-47(53)48-36-42(64(14,15)16)28-32-54(48)68)58(44-22-18-20-24-50(44)66)56(38(3)4)59(55)67-51-29-25-39(61(5,6)7)33-45(51)46-34-40(62(8,9)10)26-30-52(46)67/h17-38H,1-16H3
InChIKeyHQOPUDBTSLGOSR-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(2-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole

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 (PubChem CID 139553686) 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(2-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(2-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole
PubChem CID139553686
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(2-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole
SMILESCC(C)c1c(-c2ccccc2F)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2ccccc2F)c(C(C)C)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C64H70F2N2/c1-37(2)55-57(43-21-17-19-23-49(43)65)60(68-53-31-27-41(63(11,12)13)35-47(53)48-36-42(64(14,15)16)28-32-54(48)68)58(44-22-18-20-24-50(44)66)56(38(3)4)59(55)67-51-29-25-39(61(5,6)7)33-45(51)46-34-40(62(8,9)10)26-30-52(46)67/h17-38H,1-16H3
InChIKeyHQOPUDBTSLGOSR-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(3-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole
CID 139553771
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-tert-butyl-1-fluoro-2-(2-fluorophenyl)benzene
CID 58049398
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
CID 149127050
3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole
CID 138549530
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole
CID 158882718
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
CID 168845296
3,6-ditert-butyl-9-(9H-fluoren-2-yl)carbazole
CID 158328553
9-[3-carbazol-9-yl-2-(2-carbazol-9-ylpropan-2-yl)-4,6-bis(2-fluorophenyl)phenyl]carbazole
CID 139552883
2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 150303541

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1c(-c2ccccc2F)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2ccccc2F)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(2-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole?
The InChIKey is HQOPUDBTSLGOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H70F2N2/c1-37(2)55-57(43-21-17-19-23-49(43)65)60(68-53-31-27-41(63(11,12)13)35-47(53)48-36-42(64(14,15)16)28-32-54(48)68)58(44-22-18-20-24-50(44)66)56(38(3)4)59(55)67-51-29-25-39(61(5,6)7)33-45(51)46-34-40(62(8,9)10)26-30-52(46)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(2-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole?
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 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(2-fluorophenyl)-3,5-di(propan-2-yl)phenyl]carbazole is sourced from PubChem (CID 139553686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).