N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine

C66H84N6 — CID 139120109

IUPACN,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(/C(CC/C(=N\c2c(C(C)C)cccc2C(C)C)c2cccc(/C(C)=N/c3c(C(C)C)cccc3C(C)C)n2)=N\c2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C66H84N6/c1-39(2)49-25-19-26-50(40(3)4)63(49)67-47(17)57-33-23-35-59(69-57)61(71-65-53(43(9)10)29-21-30-54(65)44(11)12)37-38-62(72-66-55(45(13)14)31-22-32-56(66)46(15)16)60-36-24-34-58(70-60)48(18)68-64-51(41(5)6)27-20-28-52(64)42(7)8/h19-36,39-46H,37-38H2,1-18H3/b67-47+,68-48+,71-61-,72-62+
InChIKeyCJQBYRLKECZATK-ZGGPPYGCSA-N
MW961.44 g/mol
LogP19.47
Rot. Bonds19

About N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine

N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine (PubChem CID 139120109) has the molecular formula C66H84N6 and a molecular weight of 961.44 g/mol. Its IUPAC name is N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine.

Molecular Properties

Compound NameN,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine
PubChem CID139120109
Molecular FormulaC66H84N6
Molecular Weight961.44 g/mol
Exact Mass960.68
IUPAC NameN,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(/C(CC/C(=N\c2c(C(C)C)cccc2C(C)C)c2cccc(/C(C)=N/c3c(C(C)C)cccc3C(C)C)n2)=N\c2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C66H84N6/c1-39(2)49-25-19-26-50(40(3)4)63(49)67-47(17)57-33-23-35-59(69-57)61(71-65-53(43(9)10)29-21-30-54(65)44(11)12)37-38-62(72-66-55(45(13)14)31-22-32-56(66)46(15)16)60-36-24-34-58(70-60)48(18)68-64-51(41(5)6)27-20-28-52(64)42(7)8/h19-36,39-46H,37-38H2,1-18H3/b67-47+,68-48+,71-61-,72-62+
InChIKeyCJQBYRLKECZATK-ZGGPPYGCSA-N
XLogP19.47
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.44
LogP ≤ 519.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine?
The IUPAC name of N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine (CID 139120109) is N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine.
What is the SMILES notation for N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine?
The canonical SMILES for N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine is C/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(/C(CC/C(=N\c2c(C(C)C)cccc2C(C)C)c2cccc(/C(C)=N/c3c(C(C)C)cccc3C(C)C)n2)=N\c2c(C(C)C)cccc2C(C)C)n1.
What is the InChIKey of N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine?
The InChIKey is CJQBYRLKECZATK-ZGGPPYGCSA-N. The full InChI is InChI=1S/C66H84N6/c1-39(2)49-25-19-26-50(40(3)4)63(49)67-47(17)57-33-23-35-59(69-57)61(71-65-53(43(9)10)29-21-30-54(65)44(11)12)37-38-62(72-66-55(45(13)14)31-22-32-56(66)46(15)16)60-36-24-34-58(70-60)48(18)68-64-51(41(5)6)27-20-28-52(64)42(7)8/h19-36,39-46H,37-38H2,1-18H3/b67-47+,68-48+,71-61-,72-62+.
What are the key properties of N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine?
N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine has a molecular weight of 961.44 g/mol, XLogP of 19.47, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2,6-di(propan-2-yl)phenyl]-1,4-bis[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]butane-1,4-diimine is sourced from PubChem (CID 139120109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).