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

C66H70N2 — CID 167414948

IUPACN-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
SMILESCC(C)(C)c1ccc(-c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C66H70N2/c1-62(2,3)45-22-16-41(17-23-45)44-36-49(66(13,14)15)38-51(37-44)67(50-28-24-46(25-29-50)63(4,5)6)56-32-20-42-19-31-53-57(33-21-43-18-30-52(56)60(42)61(43)53)68-58-34-26-47(64(7,8)9)39-54(58)55-40-48(65(10,11)12)27-35-59(55)68/h16-40H,1-15H3
InChIKeyLRULQXDSEGVDMK-UHFFFAOYSA-N
MW891.30 g/mol
LogP19.31
Rot. Bonds5

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

N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine (PubChem CID 167414948) has the molecular formula C66H70N2 and a molecular weight of 891.30 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
PubChem CID167414948
Molecular FormulaC66H70N2
Molecular Weight891.30 g/mol
Exact Mass890.55
IUPAC NameN-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
SMILESCC(C)(C)c1ccc(-c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C66H70N2/c1-62(2,3)45-22-16-41(17-23-45)44-36-49(66(13,14)15)38-51(37-44)67(50-28-24-46(25-29-50)63(4,5)6)56-32-20-42-19-31-53-57(33-21-43-18-30-52(56)60(42)61(43)53)68-58-34-26-47(64(7,8)9)39-54(58)55-40-48(65(10,11)12)27-35-59(55)68/h16-40H,1-15H3
InChIKeyLRULQXDSEGVDMK-UHFFFAOYSA-N
XLogP19.31
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.30
LogP ≤ 519.31
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-(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-(3,5-ditert-butylphenyl)phenyl]-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415768
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-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine
CID 167415039
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415401
N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415563
N-[4-(4-tert-butylphenyl)phenyl]-N-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415639
6-(3,6-ditert-butylcarbazol-9-yl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415567
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
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415766
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

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine?
The IUPAC name of 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) is N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine.
What is the SMILES notation for N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine?
The canonical SMILES for N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine is CC(C)(C)c1ccc(-c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)cc(C(C)(C)C)c2)cc1.
What is the InChIKey of N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine?
The InChIKey is LRULQXDSEGVDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70N2/c1-62(2,3)45-22-16-41(17-23-45)44-36-49(66(13,14)15)38-51(37-44)67(50-28-24-46(25-29-50)63(4,5)6)56-32-20-42-19-31-53-57(33-21-43-18-30-52(56)60(42)61(43)53)68-58-34-26-47(64(7,8)9)39-54(58)55-40-48(65(10,11)12)27-35-59(55)68/h16-40H,1-15H3.
What are the key properties of N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine?
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine has a molecular weight of 891.30 g/mol, XLogP of 19.31, 5 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-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine is sourced from PubChem (CID 167414948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).