6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

C34H30N2O4 — CID 176771046

IUPAC6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(c(C#Cc5ccccc5)cc(c24)C(=O)N1C1CCCCC1)C(=O)N(C1CCCCC1)C3=O
InChIInChI=1S/C34H30N2O4/c37-31-25-18-19-26-30-28(34(40)36(32(26)38)24-14-8-3-9-15-24)22(17-16-21-10-4-1-5-11-21)20-27(29(25)30)33(39)35(31)23-12-6-2-7-13-23/h1,4-5,10-11,18-20,23-24H,2-3,6-9,12-15H2
InChIKeyMSEIOFRVYJYOKF-UHFFFAOYSA-N
MW530.62 g/mol
LogP6.10
Rot. Bonds2

About 6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (PubChem CID 176771046) has the molecular formula C34H30N2O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is 6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
PubChem CID176771046
Molecular FormulaC34H30N2O4
Molecular Weight530.62 g/mol
Exact Mass530.22
IUPAC Name6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(c(C#Cc5ccccc5)cc(c24)C(=O)N1C1CCCCC1)C(=O)N(C1CCCCC1)C3=O
InChIInChI=1S/C34H30N2O4/c37-31-25-18-19-26-30-28(34(40)36(32(26)38)24-14-8-3-9-15-24)22(17-16-21-10-4-1-5-11-21)20-27(29(25)30)33(39)35(31)23-12-6-2-7-13-23/h1,4-5,10-11,18-20,23-24H,2-3,6-9,12-15H2
InChIKeyMSEIOFRVYJYOKF-UHFFFAOYSA-N
XLogP6.10
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (CID 176771046) is 6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is O=C1c2ccc3c4c(c(C#Cc5ccccc5)cc(c24)C(=O)N1C1CCCCC1)C(=O)N(C1CCCCC1)C3=O.
What is the InChIKey of 6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The InChIKey is MSEIOFRVYJYOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O4/c37-31-25-18-19-26-30-28(34(40)36(32(26)38)24-14-8-3-9-15-24)22(17-16-21-10-4-1-5-11-21)20-27(29(25)30)33(39)35(31)23-12-6-2-7-13-23/h1,4-5,10-11,18-20,23-24H,2-3,6-9,12-15H2.
What are the key properties of 6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone has a molecular weight of 530.62 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-dicyclohexyl-2-(2-phenylethynyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 176771046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).