(2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile

C43H30N5O+ — CID 154620025

IUPAC(2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C(c2c3cccc4c3c3c5c(ccc(N)c25)CCN3CC4)=C(O)C1=c1c2cccc3c2c2c4c(cccc14)CC[N+]=2CC3
InChIInChI=1S/C43H29N5O/c1-46-30(21-44)38-39(35-26-8-2-5-22-13-17-47-18-14-23-6-3-9-27(35)32(23)41(47)31(22)26)43(49)40(38)36-28-10-4-7-24-15-19-48-20-16-25-11-12-29(45)37(36)34(25)42(48)33(24)28/h2-12H,13-20,45H2/p+1/b38-30+
InChIKeyKISMEUMUXXEWAB-BIXQXLNPSA-O
MW632.75 g/mol
LogP6.23
Rot. Bonds1

About (2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 154620025) has the molecular formula C43H30N5O+ and a molecular weight of 632.75 g/mol. Its IUPAC name is (2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile
PubChem CID154620025
Molecular FormulaC43H30N5O+
Molecular Weight632.75 g/mol
Exact Mass632.24
IUPAC Name(2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C(c2c3cccc4c3c3c5c(ccc(N)c25)CCN3CC4)=C(O)C1=c1c2cccc3c2c2c4c(cccc14)CC[N+]=2CC3
InChIInChI=1S/C43H29N5O/c1-46-30(21-44)38-39(35-26-8-2-5-22-13-17-47-18-14-23-6-3-9-27(35)32(23)41(47)31(22)26)43(49)40(38)36-28-10-4-7-24-15-19-48-20-16-25-11-12-29(45)37(36)34(25)42(48)33(24)28/h2-12H,13-20,45H2/p+1/b38-30+
InChIKeyKISMEUMUXXEWAB-BIXQXLNPSA-O
XLogP6.23
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile (CID 154620025) is (2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/C(c2c3cccc4c3c3c5c(ccc(N)c25)CCN3CC4)=C(O)C1=c1c2cccc3c2c2c4c(cccc14)CC[N+]=2CC3.
What is the InChIKey of (2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is KISMEUMUXXEWAB-BIXQXLNPSA-O. The full InChI is InChI=1S/C43H29N5O/c1-46-30(21-44)38-39(35-26-8-2-5-22-13-17-47-18-14-23-6-3-9-27(35)32(23)41(47)31(22)26)43(49)40(38)36-28-10-4-7-24-15-19-48-20-16-25-11-12-29(45)37(36)34(25)42(48)33(24)28/h2-12H,13-20,45H2/p+1/b38-30+.
What are the key properties of (2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 632.75 g/mol, XLogP of 6.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 154620025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).