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

C80H74N2 — CID 167415317

IUPACN-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2N(c2ccc(-c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)cc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)c1
InChIInChI=1S/C80H74N2/c1-77(2,3)60-35-40-65(59-44-57(51-21-14-13-15-22-51)45-61(48-59)78(4,5)6)74(50-60)81(64-36-29-52(30-37-64)55-23-20-24-56(43-55)58-46-62(79(7,8)9)49-63(47-58)80(10,11)12)72-41-33-53-32-39-69-73(42-34-54-31-38-68(72)75(53)76(54)69)82-70-27-18-16-25-66(70)67-26-17-19-28-71(67)82/h13-50H,1-12H3
InChIKeyTXJAYWJPQBHBAX-UHFFFAOYSA-N
MW1063.49 g/mol
LogP23.01
Rot. Bonds8

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

N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine (PubChem CID 167415317) has the molecular formula C80H74N2 and a molecular weight of 1063.49 g/mol. Its IUPAC name is N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine.

Molecular Properties

Compound NameN-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
PubChem CID167415317
Molecular FormulaC80H74N2
Molecular Weight1063.49 g/mol
Exact Mass1062.59
IUPAC NameN-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2N(c2ccc(-c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)cc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)c1
InChIInChI=1S/C80H74N2/c1-77(2,3)60-35-40-65(59-44-57(51-21-14-13-15-22-51)45-61(48-59)78(4,5)6)74(50-60)81(64-36-29-52(30-37-64)55-23-20-24-56(43-55)58-46-62(79(7,8)9)49-63(47-58)80(10,11)12)72-41-33-53-32-39-69-73(42-34-54-31-38-68(72)75(53)76(54)69)82-70-27-18-16-25-66(70)67-26-17-19-28-71(67)82/h13-50H,1-12H3
InChIKeyTXJAYWJPQBHBAX-UHFFFAOYSA-N
XLogP23.01
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.49
LogP ≤ 523.01
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-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
CID 167415629
N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415884
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-[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-[4-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415757
6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine
CID 167415918
6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine
CID 167415368
6-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-N-(3-tert-butyl-4-phenylphenyl)-N-(5-tert-butyl-2-phenylphenyl)pyren-1-amine
CID 167414810
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415766
N-[5-tert-butyl-2-[2-(4-tert-butylphenyl)phenyl]phenyl]-N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-ylpyren-1-amine
CID 167415951
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
6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine
CID 167415011

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine?
The IUPAC name of N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine (CID 167415317) is N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine.
What is the SMILES notation for N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine?
The canonical SMILES for N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine is CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2N(c2ccc(-c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)cc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)c1.
What is the InChIKey of N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine?
The InChIKey is TXJAYWJPQBHBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H74N2/c1-77(2,3)60-35-40-65(59-44-57(51-21-14-13-15-22-51)45-61(48-59)78(4,5)6)74(50-60)81(64-36-29-52(30-37-64)55-23-20-24-56(43-55)58-46-62(79(7,8)9)49-63(47-58)80(10,11)12)72-41-33-53-32-39-69-73(42-34-54-31-38-68(72)75(53)76(54)69)82-70-27-18-16-25-66(70)67-26-17-19-28-71(67)82/h13-50H,1-12H3.
What are the key properties of N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine?
N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine has a molecular weight of 1063.49 g/mol, XLogP of 23.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine is sourced from PubChem (CID 167415317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).