3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole

C61H61N3 — CID 59512962

IUPAC3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cccc(-c3nccc4ccccc34)c2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C61H61N3/c1-58(2,3)42-20-24-53-49(33-42)50-34-43(59(4,5)6)21-25-54(50)63(53)46-31-41(39-17-15-18-40(30-39)57-48-19-14-13-16-38(48)28-29-62-57)32-47(37-46)64-55-26-22-44(60(7,8)9)35-51(55)52-36-45(61(10,11)12)23-27-56(52)64/h13-37H,1-12H3
InChIKeyORTOFEJRHRICMY-UHFFFAOYSA-N
MW836.18 g/mol
LogP16.95
Rot. Bonds4

About 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole

3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole (PubChem CID 59512962) has the molecular formula C61H61N3 and a molecular weight of 836.18 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole
PubChem CID59512962
Molecular FormulaC61H61N3
Molecular Weight836.18 g/mol
Exact Mass835.49
IUPAC Name3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cccc(-c3nccc4ccccc34)c2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C61H61N3/c1-58(2,3)42-20-24-53-49(33-42)50-34-43(59(4,5)6)21-25-54(50)63(53)46-31-41(39-17-15-18-40(30-39)57-48-19-14-13-16-38(48)28-29-62-57)32-47(37-46)64-55-26-22-44(60(7,8)9)35-51(55)52-36-45(61(10,11)12)23-27-56(52)64/h13-37H,1-12H3
InChIKeyORTOFEJRHRICMY-UHFFFAOYSA-N
XLogP16.95
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.18
LogP ≤ 516.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[3-[3-(3-isoquinolin-1-ylphenyl)phenyl]-5-phenylphenyl]carbazole
CID 140587089
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
9-(3-isoquinolin-1-ylphenyl)-3,6-dimethylcarbazole
CID 140607078
3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(2-phenylpyrimidin-4-yl)phenyl]carbazole
CID 144790583
3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole
CID 122433856
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 150821440
2-tert-butyl-9-[3-[3-(2-tert-butylcarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]carbazole
CID 59501634
6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline
CID 155643331
3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89475598
9-[3-carbazol-9-yl-5-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole;9-(3-carbazol-9-ylphenyl)carbazole;9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole;9-[3,5-di(carbazol-9-yl)phenyl]-3-tritylcarbazole
CID 159638149
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
9-[3-(3-carbazol-9-ylphenyl)phenyl]-3-(1,1,1-trideuterio-2-methylpropan-2-yl)carbazole
CID 88594409

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole (CID 59512962) is 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cccc(-c3nccc4ccccc34)c2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole?
The InChIKey is ORTOFEJRHRICMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61N3/c1-58(2,3)42-20-24-53-49(33-42)50-34-43(59(4,5)6)21-25-54(50)63(53)46-31-41(39-17-15-18-40(30-39)57-48-19-14-13-16-38(48)28-29-62-57)32-47(37-46)64-55-26-22-44(60(7,8)9)35-51(55)52-36-45(61(10,11)12)23-27-56(52)64/h13-37H,1-12H3.
What are the key properties of 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole?
3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole has a molecular weight of 836.18 g/mol, XLogP of 16.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole is sourced from PubChem (CID 59512962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).