3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole

C76H70N4O2S — CID 118033417

IUPAC3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc43)cc2)cc1
InChIInChI=1S/C76H70N4O2S/c1-73(2,3)47-21-35-67-59(41-47)60-42-48(74(4,5)6)22-36-68(60)79(67)53-29-39-71-63(45-53)57-17-13-15-19-65(57)77(71)51-25-31-55(32-26-51)83(81,82)56-33-27-52(28-34-56)78-66-20-16-14-18-58(66)64-46-54(30-40-72(64)78)80-69-37-23-49(75(7,8)9)43-61(69)62-44-50(76(10,11)12)24-38-70(62)80/h13-46H,1-12H3
InChIKeyDDFDUCQUFOOKQA-UHFFFAOYSA-N
MW1103.49 g/mol
LogP20.10
Rot. Bonds6

About 3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole

3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole (PubChem CID 118033417) has the molecular formula C76H70N4O2S and a molecular weight of 1103.49 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole
PubChem CID118033417
Molecular FormulaC76H70N4O2S
Molecular Weight1103.49 g/mol
Exact Mass1102.52
IUPAC Name3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc43)cc2)cc1
InChIInChI=1S/C76H70N4O2S/c1-73(2,3)47-21-35-67-59(41-47)60-42-48(74(4,5)6)22-36-68(60)79(67)53-29-39-71-63(45-53)57-17-13-15-19-65(57)77(71)51-25-31-55(32-26-51)83(81,82)56-33-27-52(28-34-56)78-66-20-16-14-18-58(66)64-46-54(30-40-72(64)78)80-69-37-23-49(75(7,8)9)43-61(69)62-44-50(76(10,11)12)24-38-70(62)80/h13-46H,1-12H3
InChIKeyDDFDUCQUFOOKQA-UHFFFAOYSA-N
XLogP20.10
TPSA53.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.49
LogP ≤ 520.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole;3,6-di(carbazol-9-yl)-9-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazole;9-[9-[4-[4-[3-(3,6-diphenylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]-3,6-diphenylcarbazole
CID 159940883
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
2,7-bis(3,6-ditert-butylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121355698
9-[9-[4-[4-[3-(3,6-diphenylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]-3,6-diphenylcarbazole
CID 118033411
9-(4-tert-butylphenyl)-3,6-di(carbazol-9-yl)carbazole;3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole;3,6-di(carbazol-9-yl)-9-(4-methylphenyl)carbazole
CID 158450509
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfonylphenyl]-N-(4-tert-butylphenyl)aniline;3-carbazol-9-yl-9-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]sulfonylphenyl]carbazole;3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]sulfonylphenyl]carbazole;9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole;3-phenyl-9-[4-[4-(3-phenylcarbazol-9-yl)phenyl]sulfonylphenyl]carbazole
CID 158938394
9-[4-(benzenesulfonyl)phenyl]carbazole
CID 132916142
9-phenyl-3-(3-tritylcarbazol-9-yl)carbazole
CID 164756650
2-tert-butyl-9-phenylcarbazole;3-tert-butyl-9-phenylcarbazole;3-tert-butyl-9-(9-phenylcarbazol-3-yl)carbazole;9-(4-tert-butylphenyl)-3-carbazol-9-ylcarbazole;3-tert-butyl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 159742903
9-[9-[4-[4-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]-3-(3-methylcarbazol-9-yl)-6-phenylcarbazole
CID 121444321
2-tert-butyl-9-carbazol-9-yl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489622

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole (CID 118033417) is 3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc43)cc2)cc1.
What is the InChIKey of 3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole?
The InChIKey is DDFDUCQUFOOKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H70N4O2S/c1-73(2,3)47-21-35-67-59(41-47)60-42-48(74(4,5)6)22-36-68(60)79(67)53-29-39-71-63(45-53)57-17-13-15-19-65(57)77(71)51-25-31-55(32-26-51)83(81,82)56-33-27-52(28-34-56)78-66-20-16-14-18-58(66)64-46-54(30-40-72(64)78)80-69-37-23-49(75(7,8)9)43-61(69)62-44-50(76(10,11)12)24-38-70(62)80/h13-46H,1-12H3.
What are the key properties of 3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole?
3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole has a molecular weight of 1103.49 g/mol, XLogP of 20.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[9-[4-[4-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]carbazole is sourced from PubChem (CID 118033417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).