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

C84H98N2 — CID 167414890

IUPACN-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc(C(C)(C)C)c1
InChIInChI=1S/C84H98N2/c1-77(2,3)54-29-35-63(67(47-54)53-41-58(81(13,14)15)43-59(42-53)82(16,17)18)64-36-30-57(80(10,11)12)50-74(64)85(62-45-60(83(19,20)21)44-61(46-62)84(22,23)24)70-37-27-51-26-34-66-71(38-28-52-25-33-65(70)75(51)76(52)66)86-72-39-31-55(78(4,5)6)48-68(72)69-49-56(79(7,8)9)32-40-73(69)86/h25-50H,1-24H3
InChIKeyCUROIBVDDNIKPQ-UHFFFAOYSA-N
MW1135.72 g/mol
LogP24.86
Rot. Bonds6

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

N-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine (PubChem CID 167414890) has the molecular formula C84H98N2 and a molecular weight of 1135.72 g/mol. Its IUPAC name is N-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine.

Molecular Properties

Compound NameN-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine
PubChem CID167414890
Molecular FormulaC84H98N2
Molecular Weight1135.72 g/mol
Exact Mass1134.77
IUPAC NameN-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc(C(C)(C)C)c1
InChIInChI=1S/C84H98N2/c1-77(2,3)54-29-35-63(67(47-54)53-41-58(81(13,14)15)43-59(42-53)82(16,17)18)64-36-30-57(80(10,11)12)50-74(64)85(62-45-60(83(19,20)21)44-61(46-62)84(22,23)24)70-37-27-51-26-34-66-71(38-28-52-25-33-65(70)75(51)76(52)66)86-72-39-31-55(78(4,5)6)48-68(72)69-49-56(79(7,8)9)32-40-73(69)86/h25-50H,1-24H3
InChIKeyCUROIBVDDNIKPQ-UHFFFAOYSA-N
XLogP24.86
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.72
LogP ≤ 524.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-tert-butyl-2-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine
CID 167415802
N-[3-tert-butyl-5-(2-phenylphenyl)phenyl]-N-[5-tert-butyl-2-(2-phenylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415035
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-[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-3-(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine
CID 167415646
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-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine
CID 167415624
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
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-[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
N-[4-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-[4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415099
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

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine?
The IUPAC name of N-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine (CID 167414890) is N-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine.
What is the SMILES notation for N-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine?
The canonical SMILES for N-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine is CC(C)(C)c1cc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc(C(C)(C)C)c1.
What is the InChIKey of N-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine?
The InChIKey is CUROIBVDDNIKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H98N2/c1-77(2,3)54-29-35-63(67(47-54)53-41-58(81(13,14)15)43-59(42-53)82(16,17)18)64-36-30-57(80(10,11)12)50-74(64)85(62-45-60(83(19,20)21)44-61(46-62)84(22,23)24)70-37-27-51-26-34-66-71(38-28-52-25-33-65(70)75(51)76(52)66)86-72-39-31-55(78(4,5)6)48-68(72)69-49-56(79(7,8)9)32-40-73(69)86/h25-50H,1-24H3.
What are the key properties of N-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine?
N-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine has a molecular weight of 1135.72 g/mol, XLogP of 24.86, 6 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-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine is sourced from PubChem (CID 167414890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).