3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione

C50H64N4O4 — CID 135485755

IUPAC3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione
SMILESCCCCCCCCn1c(O)c2cc(Nc3ccc(C(C)(C)C)cc3)c3c4c2c(c1=O)/c(=N/c1ccc(C(C)(C)C)cc1)cc-4c(=O)n(CCCCCCCC)c3=O
InChIInChI=1S/C50H64N4O4/c1-9-11-13-15-17-19-29-53-45(55)37-31-40(52-36-27-23-34(24-28-36)50(6,7)8)44-42-38(46(56)54(48(44)58)30-20-18-16-14-12-10-2)32-39(43(41(37)42)47(53)57)51-35-25-21-33(22-26-35)49(3,4)5/h21-28,31-32,51,56H,9-20,29-30H2,1-8H3/b52-40+
InChIKeyGDMBEVDLLSMHNI-XPZUOBEZSA-N
MW785.09 g/mol
LogP11.65
Rot. Bonds17

About 3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione

3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione (PubChem CID 135485755) has the molecular formula C50H64N4O4 and a molecular weight of 785.09 g/mol. Its IUPAC name is 3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione.

Molecular Properties

Compound Name3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione
PubChem CID135485755
Molecular FormulaC50H64N4O4
Molecular Weight785.09 g/mol
Exact Mass784.49
IUPAC Name3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione
SMILESCCCCCCCCn1c(O)c2cc(Nc3ccc(C(C)(C)C)cc3)c3c4c2c(c1=O)/c(=N/c1ccc(C(C)(C)C)cc1)cc-4c(=O)n(CCCCCCCC)c3=O
InChIInChI=1S/C50H64N4O4/c1-9-11-13-15-17-19-29-53-45(55)37-31-40(52-36-27-23-34(24-28-36)50(6,7)8)44-42-38(46(56)54(48(44)58)30-20-18-16-14-12-10-2)32-39(43(41(37)42)47(53)57)51-35-25-21-33(22-26-35)49(3,4)5/h21-28,31-32,51,56H,9-20,29-30H2,1-8H3/b52-40+
InChIKeyGDMBEVDLLSMHNI-XPZUOBEZSA-N
XLogP11.65
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.09
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione?
The IUPAC name of 3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione (CID 135485755) is 3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione.
What is the SMILES notation for 3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione?
The canonical SMILES for 3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione is CCCCCCCCn1c(O)c2cc(Nc3ccc(C(C)(C)C)cc3)c3c4c2c(c1=O)/c(=N/c1ccc(C(C)(C)C)cc1)cc-4c(=O)n(CCCCCCCC)c3=O.
What is the InChIKey of 3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione?
The InChIKey is GDMBEVDLLSMHNI-XPZUOBEZSA-N. The full InChI is InChI=1S/C50H64N4O4/c1-9-11-13-15-17-19-29-53-45(55)37-31-40(52-36-27-23-34(24-28-36)50(6,7)8)44-42-38(46(56)54(48(44)58)30-20-18-16-14-12-10-2)32-39(43(41(37)42)47(53)57)51-35-25-21-33(22-26-35)49(3,4)5/h21-28,31-32,51,56H,9-20,29-30H2,1-8H3/b52-40+.
What are the key properties of 3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione?
3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione has a molecular weight of 785.09 g/mol, XLogP of 11.65, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione is sourced from PubChem (CID 135485755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).