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

C76H82N2 — CID 167415768

IUPACN-[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
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(N(c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)c1
InChIInChI=1S/C76H82N2/c1-71(2,3)53-28-34-67-63(45-53)64-46-54(72(4,5)6)29-35-68(64)78(67)66-33-27-49-24-30-61-65(32-26-48-25-31-62(66)70(49)69(48)61)77(59-40-51(47-22-20-19-21-23-47)38-57(43-59)75(13,14)15)60-41-52(39-58(44-60)76(16,17)18)50-36-55(73(7,8)9)42-56(37-50)74(10,11)12/h19-46H,1-18H3
InChIKeyZSZXMIAQCJLBJD-UHFFFAOYSA-N
MW1023.51 g/mol
LogP22.27
Rot. Bonds6

About 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

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 (PubChem CID 167415768) 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-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine.

Molecular Properties

Compound NameN-[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
PubChem CID167415768
Molecular FormulaC76H82N2
Molecular Weight1023.51 g/mol
Exact Mass1022.65
IUPAC NameN-[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
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(N(c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)c1
InChIInChI=1S/C76H82N2/c1-71(2,3)53-28-34-67-63(45-53)64-46-54(72(4,5)6)29-35-68(64)78(67)66-33-27-49-24-30-61-65(32-26-48-25-31-62(66)70(49)69(48)61)77(59-40-51(47-22-20-19-21-23-47)38-57(43-59)75(13,14)15)60-41-52(39-58(44-60)76(16,17)18)50-36-55(73(7,8)9)42-56(37-50)74(10,11)12/h19-46H,1-18H3
InChIKeyZSZXMIAQCJLBJD-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

6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine
CID 167415039
N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415245
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
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167414948
N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(2,6-dimethyl-4-phenylphenyl)phenyl]pyren-1-amine
CID 167414933
N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415883
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-(3,6-ditert-butylcarbazol-9-yl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415567
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415401
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415124
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-phenylphenyl)-6-carbazol-9-yl-N-(3-phenylphenyl)pyren-1-amine
CID 167415378

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2ccccc2)cc(N(c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)c1.
What is the InChIKey of 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?
The InChIKey is ZSZXMIAQCJLBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H82N2/c1-71(2,3)53-28-34-67-63(45-53)64-46-54(72(4,5)6)29-35-68(64)78(67)66-33-27-49-24-30-61-65(32-26-48-25-31-62(66)70(49)69(48)61)77(59-40-51(47-22-20-19-21-23-47)38-57(43-59)75(13,14)15)60-41-52(39-58(44-60)76(16,17)18)50-36-55(73(7,8)9)42-56(37-50)74(10,11)12/h19-46H,1-18H3.
What are the key properties of 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?
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 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-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine is sourced from PubChem (CID 167415768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).