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

C68H66N2 — CID 167415624

IUPACN-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine
SMILESCC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2N(c2ccc(C(C)(C)C)cc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)cc1
InChIInChI=1S/C68H66N2/c1-65(2,3)46-27-21-43(22-28-46)57-41-48(67(7,8)9)31-37-51(57)54-38-32-49(68(10,11)12)42-62(54)69(50-33-29-47(30-34-50)66(4,5)6)60-39-25-44-24-36-56-61(40-26-45-23-35-55(60)63(44)64(45)56)70-58-19-15-13-17-52(58)53-18-14-16-20-59(53)70/h13-42H,1-12H3
InChIKeySWNOBCALAQOLMP-UHFFFAOYSA-N
MW911.29 g/mol
LogP19.67
Rot. Bonds6

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

N-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine (PubChem CID 167415624) has the molecular formula C68H66N2 and a molecular weight of 911.29 g/mol. Its IUPAC name is N-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine.

Molecular Properties

Compound NameN-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine
PubChem CID167415624
Molecular FormulaC68H66N2
Molecular Weight911.29 g/mol
Exact Mass910.52
IUPAC NameN-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine
SMILESCC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2N(c2ccc(C(C)(C)C)cc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)cc1
InChIInChI=1S/C68H66N2/c1-65(2,3)46-27-21-43(22-28-46)57-41-48(67(7,8)9)31-37-51(57)54-38-32-49(68(10,11)12)42-62(54)69(50-33-29-47(30-34-50)66(4,5)6)60-39-25-44-24-36-56-61(40-26-45-23-35-55(60)63(44)64(45)56)70-58-19-15-13-17-52(58)53-18-14-16-20-59(53)70/h13-42H,1-12H3
InChIKeySWNOBCALAQOLMP-UHFFFAOYSA-N
XLogP19.67
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.29
LogP ≤ 519.67
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-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415284
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-[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-[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-[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
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
6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine
CID 167415368
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-[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-[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-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415714
N-(4-tert-butyl-2,6-diphenylphenyl)-6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)pyren-1-amine
CID 167414816

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine?
The IUPAC name of 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) is N-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine.
What is the SMILES notation for N-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine?
The canonical SMILES for N-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2N(c2ccc(C(C)(C)C)cc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)cc1.
What is the InChIKey of N-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine?
The InChIKey is SWNOBCALAQOLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66N2/c1-65(2,3)46-27-21-43(22-28-46)57-41-48(67(7,8)9)31-37-51(57)54-38-32-49(68(10,11)12)42-62(54)69(50-33-29-47(30-34-50)66(4,5)6)60-39-25-44-24-36-56-61(40-26-45-23-35-55(60)63(44)64(45)56)70-58-19-15-13-17-52(58)53-18-14-16-20-59(53)70/h13-42H,1-12H3.
What are the key properties of N-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine?
N-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine has a molecular weight of 911.29 g/mol, XLogP of 19.67, 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-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine is sourced from PubChem (CID 167415624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).