9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole

C86H98F2N4 — CID 163703985

IUPAC9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)C1=Cc2c(n(-c3c(F)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(F)c3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c3ccc(C(C)(C)C)cc23)CC1
InChIInChI=1S/C86H98F2N4/c1-79(2,3)49-25-33-65-57(41-49)58-42-50(80(4,5)6)26-34-66(58)89(65)75-73(87)77(91-69-37-29-53(83(13,14)15)45-61(69)62-46-54(84(16,17)18)30-38-70(62)91)78(92-71-39-31-55(85(19,20)21)47-63(71)64-48-56(86(22,23)24)32-40-72(64)92)74(88)76(75)90-67-35-27-51(81(7,8)9)43-59(67)60-44-52(82(10,11)12)28-36-68(60)90/h25-31,33-39,41-48H,32,40H2,1-24H3
InChIKeyKDLNBEWFOIZRQL-UHFFFAOYSA-N
MW1225.75 g/mol
LogP24.66
Rot. Bonds4

About 9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole

9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole (PubChem CID 163703985) has the molecular formula C86H98F2N4 and a molecular weight of 1225.75 g/mol. Its IUPAC name is 9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole
PubChem CID163703985
Molecular FormulaC86H98F2N4
Molecular Weight1225.75 g/mol
Exact Mass1224.78
IUPAC Name9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole
SMILESCC(C)(C)C1=Cc2c(n(-c3c(F)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(F)c3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c3ccc(C(C)(C)C)cc23)CC1
InChIInChI=1S/C86H98F2N4/c1-79(2,3)49-25-33-65-57(41-49)58-42-50(80(4,5)6)26-34-66(58)89(65)75-73(87)77(91-69-37-29-53(83(13,14)15)45-61(69)62-46-54(84(16,17)18)30-38-70(62)91)78(92-71-39-31-55(85(19,20)21)47-63(71)64-48-56(86(22,23)24)32-40-72(64)92)74(88)76(75)90-67-35-27-51(81(7,8)9)43-59(67)60-44-52(82(10,11)12)28-36-68(60)90/h25-31,33-39,41-48H,32,40H2,1-24H3
InChIKeyKDLNBEWFOIZRQL-UHFFFAOYSA-N
XLogP24.66
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.75
LogP ≤ 524.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole with MolForge

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Related Compounds

3,6-ditert-butyl-9-[2-[4-[2-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3-phenylphenyl]-6-(3-methylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]carbazole
CID 166751453
3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile
CID 163657279
9-(5-bromopyrimidin-2-yl)-3,6-ditert-butylcarbazole
CID 146197640
4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene
CID 142301630
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole
CID 142489616
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
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
3,6-ditert-butyl-9-(9H-fluoren-2-yl)carbazole
CID 158328553
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
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
2,6,9-tritert-butylcarbazole
CID 177113514
3,6-ditert-butyl-9-(3,5-dibromo-4-chlorophenyl)carbazole
CID 166581837

Frequently Asked Questions

What is the IUPAC name of 9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole?
The IUPAC name of 9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole (CID 163703985) is 9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole is CC(C)(C)C1=Cc2c(n(-c3c(F)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(F)c3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c3ccc(C(C)(C)C)cc23)CC1.
What is the InChIKey of 9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole?
The InChIKey is KDLNBEWFOIZRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H98F2N4/c1-79(2,3)49-25-33-65-57(41-49)58-42-50(80(4,5)6)26-34-66(58)89(65)75-73(87)77(91-69-37-29-53(83(13,14)15)45-61(69)62-46-54(84(16,17)18)30-38-70(62)91)78(92-71-39-31-55(85(19,20)21)47-63(71)64-48-56(86(22,23)24)32-40-72(64)92)74(88)76(75)90-67-35-27-51(81(7,8)9)43-59(67)60-44-52(82(10,11)12)28-36-68(60)90/h25-31,33-39,41-48H,32,40H2,1-24H3.
What are the key properties of 9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole?
9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole has a molecular weight of 1225.75 g/mol, XLogP of 24.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(3,6-ditert-butyl-1,2-dihydrocarbazol-9-yl)-3,6-difluorophenyl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 163703985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).