1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine

C76H68N2 — CID 58322518

IUPAC1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccc5c(N(c6ccc(C(C)(C)C)cc6)c6cc(-c7ccc(C)cc7)cc(-c7ccc(C)cc7)c6)ccc6ccc3c4c65)c2)cc1
InChIInChI=1S/C76H68N2/c1-49-11-19-53(20-12-49)59-43-60(54-21-13-50(2)14-22-54)46-67(45-59)77(65-35-31-63(32-36-65)75(5,6)7)71-41-29-57-28-40-70-72(42-30-58-27-39-69(71)73(57)74(58)70)78(66-37-33-64(34-38-66)76(8,9)10)68-47-61(55-23-15-51(3)16-24-55)44-62(48-68)56-25-17-52(4)18-26-56/h11-48H,1-10H3
InChIKeyYFRFSJNZRDRQIM-UHFFFAOYSA-N
MW1009.39 g/mol
LogP22.02
Rot. Bonds10

About 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine

1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine (PubChem CID 58322518) has the molecular formula C76H68N2 and a molecular weight of 1009.39 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine
PubChem CID58322518
Molecular FormulaC76H68N2
Molecular Weight1009.39 g/mol
Exact Mass1008.54
IUPAC Name1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccc5c(N(c6ccc(C(C)(C)C)cc6)c6cc(-c7ccc(C)cc7)cc(-c7ccc(C)cc7)c6)ccc6ccc3c4c65)c2)cc1
InChIInChI=1S/C76H68N2/c1-49-11-19-53(20-12-49)59-43-60(54-21-13-50(2)14-22-54)46-67(45-59)77(65-35-31-63(32-36-65)75(5,6)7)71-41-29-57-28-40-70-72(42-30-58-27-39-69(71)73(57)74(58)70)78(66-37-33-64(34-38-66)76(8,9)10)68-47-61(55-23-15-51(3)16-24-55)44-62(48-68)56-25-17-52(4)18-26-56/h11-48H,1-10H3
InChIKeyYFRFSJNZRDRQIM-UHFFFAOYSA-N
XLogP22.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.39
LogP ≤ 522.02
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

1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
CID 58322198
1-N,6-N-bis[3-(3,5-ditert-butylphenyl)phenyl]-1-N,6-N-bis[4-(3,5-ditert-butylphenyl)phenyl]pyrene-1,6-diamine
CID 162778340
N-[3,5-bis(4-methylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
CID 167414983
1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58322160
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
1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
CID 58322330
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062653
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
1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962
1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 159632080
1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine
CID 58322309
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415401

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine (CID 58322518) is 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine is Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccc5c(N(c6ccc(C(C)(C)C)cc6)c6cc(-c7ccc(C)cc7)cc(-c7ccc(C)cc7)c6)ccc6ccc3c4c65)c2)cc1.
What is the InChIKey of 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine?
The InChIKey is YFRFSJNZRDRQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H68N2/c1-49-11-19-53(20-12-49)59-43-60(54-21-13-50(2)14-22-54)46-67(45-59)77(65-35-31-63(32-36-65)75(5,6)7)71-41-29-57-28-40-70-72(42-30-58-27-39-69(71)73(57)74(58)70)78(66-37-33-64(34-38-66)76(8,9)10)68-47-61(55-23-15-51(3)16-24-55)44-62(48-68)56-25-17-52(4)18-26-56/h11-48H,1-10H3.
What are the key properties of 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine?
1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine has a molecular weight of 1009.39 g/mol, XLogP of 22.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).