5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol

C32H28N2O2 — CID 158800892

IUPAC5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol
SMILESC#Cc1ccc(/N=C/c2cc3c(cc2O)C2CCC3C2)c(/N=C/c2cc3c(cc2O)C2CCC3C2)c1
InChIInChI=1S/C32H28N2O2/c1-2-18-3-8-29(33-16-23-12-25-19-4-6-21(10-19)27(25)14-31(23)35)30(9-18)34-17-24-13-26-20-5-7-22(11-20)28(26)15-32(24)36/h1,3,8-9,12-17,19-22,35-36H,4-7,10-11H2/b33-16+,34-17+
InChIKeyGHTHDCPPHZOUNX-CQFHKPFHSA-N
MW472.59 g/mol
LogP7.31
Rot. Bonds4

About 5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol

5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol (PubChem CID 158800892) has the molecular formula C32H28N2O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol
PubChem CID158800892
Molecular FormulaC32H28N2O2
Molecular Weight472.59 g/mol
Exact Mass472.22
IUPAC Name5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol
SMILESC#Cc1ccc(/N=C/c2cc3c(cc2O)C2CCC3C2)c(/N=C/c2cc3c(cc2O)C2CCC3C2)c1
InChIInChI=1S/C32H28N2O2/c1-2-18-3-8-29(33-16-23-12-25-19-4-6-21(10-19)27(25)14-31(23)35)30(9-18)34-17-24-13-26-20-5-7-22(11-20)28(26)15-32(24)36/h1,3,8-9,12-17,19-22,35-36H,4-7,10-11H2/b33-16+,34-17+
InChIKeyGHTHDCPPHZOUNX-CQFHKPFHSA-N
XLogP7.31
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol?
The IUPAC name of 5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol (CID 158800892) is 5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for 5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol?
The canonical SMILES for 5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol is C#Cc1ccc(/N=C/c2cc3c(cc2O)C2CCC3C2)c(/N=C/c2cc3c(cc2O)C2CCC3C2)c1.
What is the InChIKey of 5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol?
The InChIKey is GHTHDCPPHZOUNX-CQFHKPFHSA-N. The full InChI is InChI=1S/C32H28N2O2/c1-2-18-3-8-29(33-16-23-12-25-19-4-6-21(10-19)27(25)14-31(23)35)30(9-18)34-17-24-13-26-20-5-7-22(11-20)28(26)15-32(24)36/h1,3,8-9,12-17,19-22,35-36H,4-7,10-11H2/b33-16+,34-17+.
What are the key properties of 5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol?
5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol has a molecular weight of 472.59 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-ethynyl-2-[(5-hydroxy-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)methylideneamino]phenyl]iminomethyl]tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 158800892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).