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

C74H86N2 — CID 167415646

IUPACN-[4-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine
SMILESCC(C)(C)c1cc(-c2cc(N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)ccc2C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C74H86N2/c1-68(2,3)48-26-34-64-59(42-48)60-43-49(69(4,5)6)27-35-65(60)76(64)63-33-25-46-22-29-56-62(32-24-45-23-30-57(63)67(46)66(45)56)75(55-40-52(72(13,14)15)39-53(41-55)73(16,17)18)54-28-31-61(74(19,20)21)58(44-54)47-36-50(70(7,8)9)38-51(37-47)71(10,11)12/h22-44H,1-21H3
InChIKeyBYYOALSICREVFJ-UHFFFAOYSA-N
MW1003.52 g/mol
LogP21.90
Rot. Bonds5

About 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

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 (PubChem CID 167415646) has the molecular formula C74H86N2 and a molecular weight of 1003.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine
PubChem CID167415646
Molecular FormulaC74H86N2
Molecular Weight1003.52 g/mol
Exact Mass1002.68
IUPAC NameN-[4-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine
SMILESCC(C)(C)c1cc(-c2cc(N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)ccc2C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C74H86N2/c1-68(2,3)48-26-34-64-59(42-48)60-43-49(69(4,5)6)27-35-65(60)76(64)63-33-25-46-22-29-56-62(32-24-45-23-30-57(63)67(46)66(45)56)75(55-40-52(72(13,14)15)39-53(41-55)73(16,17)18)54-28-31-61(74(19,20)21)58(44-54)47-36-50(70(7,8)9)38-51(37-47)71(10,11)12/h22-44H,1-21H3
InChIKeyBYYOALSICREVFJ-UHFFFAOYSA-N
XLogP21.90
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.52
LogP ≤ 521.90
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-[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-[4-tert-butyl-3-(3,4-ditert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415805
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-[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-[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
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-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167414948
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-(4-tert-butylphenyl)-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167414960
6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine
CID 167415497
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2cc(N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)ccc2C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is BYYOALSICREVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H86N2/c1-68(2,3)48-26-34-64-59(42-48)60-43-49(69(4,5)6)27-35-65(60)76(64)63-33-25-46-22-29-56-62(32-24-45-23-30-57(63)67(46)66(45)56)75(55-40-52(72(13,14)15)39-53(41-55)73(16,17)18)54-28-31-61(74(19,20)21)58(44-54)47-36-50(70(7,8)9)38-51(37-47)71(10,11)12/h22-44H,1-21H3.
What are the key properties of 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?
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 has a molecular weight of 1003.52 g/mol, XLogP of 21.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167415646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).