N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine

C76H82N2 — CID 167415778

IUPACN-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N(c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)c1
InChIInChI=1S/C76H82N2/c1-71(2,3)52-31-36-68(63(46-52)51-40-55(74(10,11)12)44-56(41-51)75(13,14)15)77(58-42-50(39-57(45-58)76(16,17)18)49-37-53(72(4,5)6)43-54(38-49)73(7,8)9)66-34-29-47-28-33-62-67(35-30-48-27-32-61(66)69(47)70(48)62)78-64-25-21-19-23-59(64)60-24-20-22-26-65(60)78/h19-46H,1-18H3
InChIKeyZLWGGRWQATVDAW-UHFFFAOYSA-N
MW1023.51 g/mol
LogP22.27
Rot. Bonds6

About N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine

N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine (PubChem CID 167415778) has the molecular formula C76H82N2 and a molecular weight of 1023.51 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine
PubChem CID167415778
Molecular FormulaC76H82N2
Molecular Weight1023.51 g/mol
Exact Mass1022.65
IUPAC NameN-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N(c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)c1
InChIInChI=1S/C76H82N2/c1-71(2,3)52-31-36-68(63(46-52)51-40-55(74(10,11)12)44-56(41-51)75(13,14)15)77(58-42-50(39-57(45-58)76(16,17)18)49-37-53(72(4,5)6)43-54(38-49)73(7,8)9)66-34-29-47-28-33-62-67(35-30-48-27-32-61(66)69(47)70(48)62)78-64-25-21-19-23-59(64)60-24-20-22-26-65(60)78/h19-46H,1-18H3
InChIKeyZLWGGRWQATVDAW-UHFFFAOYSA-N
XLogP22.27
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.51
LogP ≤ 522.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine
CID 167415847
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415714
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415766
N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415883
N-(4-tert-butyl-2,6-diphenylphenyl)-6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)pyren-1-amine
CID 167414816
N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415768
N-[5-tert-butyl-2-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415284
N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
CID 167415405
6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine
CID 167415497
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415401
6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415185
N-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine
CID 167415262

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine?
The IUPAC name of N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine (CID 167415778) is N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine.
What is the SMILES notation for N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine?
The canonical SMILES for N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N(c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)c1.
What is the InChIKey of N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine?
The InChIKey is ZLWGGRWQATVDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H82N2/c1-71(2,3)52-31-36-68(63(46-52)51-40-55(74(10,11)12)44-56(41-51)75(13,14)15)77(58-42-50(39-57(45-58)76(16,17)18)49-37-53(72(4,5)6)43-54(38-49)73(7,8)9)66-34-29-47-28-33-62-67(35-30-48-27-32-61(66)69(47)70(48)62)78-64-25-21-19-23-59(64)60-24-20-22-26-65(60)78/h19-46H,1-18H3.
What are the key properties of N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine?
N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine has a molecular weight of 1023.51 g/mol, XLogP of 22.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine is sourced from PubChem (CID 167415778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).