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

C64H58N2 — CID 167415884

IUPACN-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
SMILESCC(C)(C)c1ccc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N(c2ccccc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)cc1
InChIInChI=1S/C64H58N2/c1-62(2,3)46-30-23-41(24-31-46)50-32-27-44(45-37-47(63(4,5)6)40-48(38-45)64(7,8)9)39-59(50)65(49-17-11-10-12-18-49)57-35-28-42-26-34-54-58(36-29-43-25-33-53(57)60(42)61(43)54)66-55-21-15-13-19-51(55)52-20-14-16-22-56(52)66/h10-40H,1-9H3
InChIKeyHUFSYEWGMUTFFG-UHFFFAOYSA-N
MW855.18 g/mol
LogP18.38
Rot. Bonds6

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

N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine (PubChem CID 167415884) has the molecular formula C64H58N2 and a molecular weight of 855.18 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
PubChem CID167415884
Molecular FormulaC64H58N2
Molecular Weight855.18 g/mol
Exact Mass854.46
IUPAC NameN-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
SMILESCC(C)(C)c1ccc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N(c2ccccc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)cc1
InChIInChI=1S/C64H58N2/c1-62(2,3)46-30-23-41(24-31-46)50-32-27-44(45-37-47(63(4,5)6)40-48(38-45)64(7,8)9)39-59(50)65(49-17-11-10-12-18-49)57-35-28-42-26-34-54-58(36-29-43-25-33-53(57)60(42)61(43)54)66-55-21-15-13-19-51(55)52-20-14-16-22-56(52)66/h10-40H,1-9H3
InChIKeyHUFSYEWGMUTFFG-UHFFFAOYSA-N
XLogP18.38
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.18
LogP ≤ 518.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-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-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
CID 167415317
6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine
CID 167415368
N-[4-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415757
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-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415401
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-[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-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,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415185
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415766

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine?
The IUPAC name of N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine (CID 167415884) is N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine?
The canonical SMILES for N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine is CC(C)(C)c1ccc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N(c2ccccc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine?
The InChIKey is HUFSYEWGMUTFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58N2/c1-62(2,3)46-30-23-41(24-31-46)50-32-27-44(45-37-47(63(4,5)6)40-48(38-45)64(7,8)9)39-59(50)65(49-17-11-10-12-18-49)57-35-28-42-26-34-54-58(36-29-43-25-33-53(57)60(42)61(43)54)66-55-21-15-13-19-51(55)52-20-14-16-22-56(52)66/h10-40H,1-9H3.
What are the key properties of N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine?
N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine has a molecular weight of 855.18 g/mol, XLogP of 18.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine is sourced from PubChem (CID 167415884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).