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

C96H108N2 — CID 162778340

IUPAC1-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
SMILESCC(C)(C)c1cc(-c2ccc(N(c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c3ccc4ccc5c(N(c6ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc6)c6cccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c6)ccc6ccc3c4c65)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C96H108N2/c1-89(2,3)71-47-67(48-72(57-71)90(4,5)6)61-31-39-79(40-32-61)97(81-29-25-27-65(55-81)69-51-75(93(13,14)15)59-76(52-69)94(16,17)18)85-45-37-63-36-44-84-86(46-38-64-35-43-83(85)87(63)88(64)84)98(80-41-33-62(34-42-80)68-49-73(91(7,8)9)58-74(50-68)92(10,11)12)82-30-26-28-66(56-82)70-53-77(95(19,20)21)60-78(54-70)96(22,23)24/h25-60H,1-24H3
InChIKeyCRRKTOKZENBGQN-UHFFFAOYSA-N
MW1289.93 g/mol
LogP28.57
Rot. Bonds10

About 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

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 (PubChem CID 162778340) has the molecular formula C96H108N2 and a molecular weight of 1289.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID162778340
Molecular FormulaC96H108N2
Molecular Weight1289.93 g/mol
Exact Mass1288.85
IUPAC Name1-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
SMILESCC(C)(C)c1cc(-c2ccc(N(c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c3ccc4ccc5c(N(c6ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc6)c6cccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c6)ccc6ccc3c4c65)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C96H108N2/c1-89(2,3)71-47-67(48-72(57-71)90(4,5)6)61-31-39-79(40-32-61)97(81-29-25-27-65(55-81)69-51-75(93(13,14)15)59-76(52-69)94(16,17)18)85-45-37-63-36-44-84-86(46-38-64-35-43-83(85)87(63)88(64)84)98(80-41-33-62(34-42-80)68-49-73(91(7,8)9)58-74(50-68)92(10,11)12)82-30-26-28-66(56-82)70-53-77(95(19,20)21)60-78(54-70)96(22,23)24/h25-60H,1-24H3
InChIKeyCRRKTOKZENBGQN-UHFFFAOYSA-N
XLogP28.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001289.93
LogP ≤ 528.57
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-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[4-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[3-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[3-(3-phenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine
CID 163898864
N-[4-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415757
6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415185
6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine
CID 167415918
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
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-phenylphenyl)-6-carbazol-9-yl-N-(3-phenylphenyl)pyren-1-amine
CID 167415378
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167415758
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-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415124
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415766
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2ccc(N(c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c3ccc4ccc5c(N(c6ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc6)c6cccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c6)ccc6ccc3c4c65)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is CRRKTOKZENBGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H108N2/c1-89(2,3)71-47-67(48-72(57-71)90(4,5)6)61-31-39-79(40-32-61)97(81-29-25-27-65(55-81)69-51-75(93(13,14)15)59-76(52-69)94(16,17)18)85-45-37-63-36-44-84-86(46-38-64-35-43-83(85)87(63)88(64)84)98(80-41-33-62(34-42-80)68-49-73(91(7,8)9)58-74(50-68)92(10,11)12)82-30-26-28-66(56-82)70-53-77(95(19,20)21)60-78(54-70)96(22,23)24/h25-60H,1-24H3.
What are the key properties of 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?
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 has a molecular weight of 1289.93 g/mol, XLogP of 28.57, 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-(3,5-ditert-butylphenyl)phenyl]-1-N,6-N-bis[4-(3,5-ditert-butylphenyl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 162778340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).