3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole

C62H57N3 — CID 176642568

IUPAC3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)nc3c(-c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)cccc32)cc1
InChIInChI=1S/C62H57N3/c1-59(2,3)40-29-32-45(33-30-40)65-55-28-18-25-46(57(55)64-58(65)51-38-44(61(7,8)9)37-50-49-36-42(60(4,5)6)31-34-54(49)63-56(50)51)39-19-17-22-43(35-39)62(41-20-11-10-12-21-41)52-26-15-13-23-47(52)48-24-14-16-27-53(48)62/h10-38,63H,1-9H3
InChIKeyDXTOLGCLVKEOPM-UHFFFAOYSA-N
MW844.16 g/mol
LogP16.25
Rot. Bonds5

About 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole

3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole (PubChem CID 176642568) has the molecular formula C62H57N3 and a molecular weight of 844.16 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole
PubChem CID176642568
Molecular FormulaC62H57N3
Molecular Weight844.16 g/mol
Exact Mass843.46
IUPAC Name3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)nc3c(-c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)cccc32)cc1
InChIInChI=1S/C62H57N3/c1-59(2,3)40-29-32-45(33-30-40)65-55-28-18-25-46(57(55)64-58(65)51-38-44(61(7,8)9)37-50-49-36-42(60(4,5)6)31-34-54(49)63-56(50)51)39-19-17-22-43(35-39)62(41-20-11-10-12-21-41)52-26-15-13-23-47(52)48-24-14-16-27-53(48)62/h10-38,63H,1-9H3
InChIKeyDXTOLGCLVKEOPM-UHFFFAOYSA-N
XLogP16.25
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.16
LogP ≤ 516.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-1-[4-[3-(4-tert-butyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]-9H-carbazole
CID 140934417
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-(2-phenylphenyl)benzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934600
2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[1-(4-methylphenyl)-2-(3-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]carbazole
CID 176643042
3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole
CID 140934602
3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole
CID 140934271
3-tert-butyl-1-[4-(3-isoquinolin-1-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]-9H-carbazole
CID 140934174
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-naphthalen-1-ylbenzimidazol-4-yl]-5-phenylphenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934313
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934467
1-[3-(9-phenylfluoren-9-yl)phenyl]-9H-carbazole
CID 154322481
1-[3-[2-(3-tert-butyl-9H-carbazol-1-yl)-1-(2-phenylphenyl)benzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934132
3,6-ditert-butyl-9-[4-[9-[4-[9-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]carbazole
CID 91177168
1-[3-[1-tert-butyl-2-(3,6-ditert-butyl-9H-carbazol-1-yl)benzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934401

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole?
The IUPAC name of 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole (CID 176642568) is 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole.
What is the SMILES notation for 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole?
The canonical SMILES for 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)nc3c(-c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)cccc32)cc1.
What is the InChIKey of 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole?
The InChIKey is DXTOLGCLVKEOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H57N3/c1-59(2,3)40-29-32-45(33-30-40)65-55-28-18-25-46(57(55)64-58(65)51-38-44(61(7,8)9)37-50-49-36-42(60(4,5)6)31-34-54(49)63-56(50)51)39-19-17-22-43(35-39)62(41-20-11-10-12-21-41)52-26-15-13-23-47(52)48-24-14-16-27-53(48)62/h10-38,63H,1-9H3.
What are the key properties of 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole?
3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole has a molecular weight of 844.16 g/mol, XLogP of 16.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole is sourced from PubChem (CID 176642568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).