3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione

C52H67BrN4O3 — CID 136983668

IUPAC3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione
SMILESC=c1c2/c(=N/c3cccc(C(C)(C)C)c3)c(C)c3c(=O)n(CCCCCCCC)c(=O)c4c(Br)c(Nc5cccc(C(C)(C)C)c5)c(c(O)n1CCCCCCCC)c2c43
InChIInChI=1S/C52H67BrN4O3/c1-11-13-15-17-19-21-29-56-34(4)40-42-41-39(33(3)46(40)54-37-27-23-25-35(31-37)51(5,6)7)48(58)57(30-22-20-18-16-14-12-2)49(59)43(41)45(53)47(44(42)50(56)60)55-38-28-24-26-36(32-38)52(8,9)10/h23-28,31-32,55,60H,4,11-22,29-30H2,1-3,5-10H3/b54-46+
InChIKeyAGIMTNNEWSWFML-IICDREDKSA-N
MW876.04 g/mol
LogP13.11
Rot. Bonds17

About 3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione

3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione (PubChem CID 136983668) has the molecular formula C52H67BrN4O3 and a molecular weight of 876.04 g/mol. Its IUPAC name is 3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione.

Molecular Properties

Compound Name3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione
PubChem CID136983668
Molecular FormulaC52H67BrN4O3
Molecular Weight876.04 g/mol
Exact Mass874.44
IUPAC Name3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione
SMILESC=c1c2/c(=N/c3cccc(C(C)(C)C)c3)c(C)c3c(=O)n(CCCCCCCC)c(=O)c4c(Br)c(Nc5cccc(C(C)(C)C)c5)c(c(O)n1CCCCCCCC)c2c43
InChIInChI=1S/C52H67BrN4O3/c1-11-13-15-17-19-21-29-56-34(4)40-42-41-39(33(3)46(40)54-37-27-23-25-35(31-37)51(5,6)7)48(58)57(30-22-20-18-16-14-12-2)49(59)43(41)45(53)47(44(42)50(56)60)55-38-28-24-26-36(32-38)52(8,9)10/h23-28,31-32,55,60H,4,11-22,29-30H2,1-3,5-10H3/b54-46+
InChIKeyAGIMTNNEWSWFML-IICDREDKSA-N
XLogP13.11
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.04
LogP ≤ 513.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione?
The IUPAC name of 3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione (CID 136983668) is 3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione.
What is the SMILES notation for 3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione?
The canonical SMILES for 3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione is C=c1c2/c(=N/c3cccc(C(C)(C)C)c3)c(C)c3c(=O)n(CCCCCCCC)c(=O)c4c(Br)c(Nc5cccc(C(C)(C)C)c5)c(c(O)n1CCCCCCCC)c2c43.
What is the InChIKey of 3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione?
The InChIKey is AGIMTNNEWSWFML-IICDREDKSA-N. The full InChI is InChI=1S/C52H67BrN4O3/c1-11-13-15-17-19-21-29-56-34(4)40-42-41-39(33(3)46(40)54-37-27-23-25-35(31-37)51(5,6)7)48(58)57(30-22-20-18-16-14-12-2)49(59)43(41)45(53)47(44(42)50(56)60)55-38-28-24-26-36(32-38)52(8,9)10/h23-28,31-32,55,60H,4,11-22,29-30H2,1-3,5-10H3/b54-46+.
What are the key properties of 3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione?
3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione has a molecular weight of 876.04 g/mol, XLogP of 13.11, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-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-dione is sourced from PubChem (CID 136983668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).