(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile

C155H85N25O5Se5 — CID 159108472

About (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile

(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile (PubChem CID 159108472) has the molecular formula C155H85N25O5Se5 and a molecular weight of 2772.35 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile
• PubChem CID: 159108472
• Molecular Formula: C155H85N25O5Se5
• Molecular Weight: 2772.35 g/mol
• Exact Mass: 2775.30
• IUPAC Name: (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C/c2ccc(N(c3ccc4ccccc4c3)c3ncccn3)[se]2)\C(=O)c2cc3ccccc3cc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(N(c3ccc4ccccc4c3)c3ncccn3)[se]2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(N(c3ccccc3)c3ncc4ccccc4n3)[se]2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(N(c3ccccc3)c3ncccn3)[se]2)\C(=O)c2cc3ccccc3cc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(N(c3ccccc3)c3ncccn3)[se]2)\C(=O)c2ccccc2\1
• InChI: InChI=1S/C35H19N5OSe.3C31H17N5OSe.C27H15N5OSe/c1-37-31(21-36)33-28-18-24-9-4-5-10-25(24)19-29(28)34(41)30(33)20-27-13-14-32(42-27)40(35-38-15-6-16-39-35)26-12-11-22-7-2-3-8-23(22)17-26;1-33-27(19-32)29-24-9-4-5-10-25(24)30(37)26(29)18-23-13-14-28(38-23)36(31-34-15-6-16-35-31)22-12-11-20-7-2-3-8-21(20)17-22;1-33-27(18-32)29-23-12-6-7-13-24(23)30(37)25(29)17-22-15-16-28(38-22)36(21-10-3-2-4-11-21)31-34-19-20-9-5-8-14-26(20)35-31;1-33-27(19-32)29-24-16-20-8-5-6-9-21(20)17-25(24)30(37)26(29)18-23-12-13-28(38-23)36(22-10-3-2-4-11-22)31-34-14-7-15-35-31;1-29-23(17-28)25-20-10-5-6-11-21(20)26(33)22(25)16-19-12-13-24(34-19)32(18-8-3-2-4-9-18)27-30-14-7-15-31-27/h2-20H;2-18H;2-17,19H;2-18H;2-16H/b30-20+,33-31-;26-18+,29-27-;25-17+,29-27-;26-18+,29-27-;22-16+,25-23-
• InChIKey: KEEMVZJOGBTUHU-ZEIYAWOXSA-N
• XLogP: 32.95
• TPSA: 371.20 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2772.35
LogP ≤ 5	32.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile?

The IUPAC name of (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile (CID 159108472) is (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile.

What is the SMILES notation for (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile?

The canonical SMILES for (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1C(=C/c2ccc(N(c3ccc4ccccc4c3)c3ncccn3)[se]2)\C(=O)c2cc3ccccc3cc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(N(c3ccc4ccccc4c3)c3ncccn3)[se]2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(N(c3ccccc3)c3ncc4ccccc4n3)[se]2)\C(=O)c2ccccc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(N(c3ccccc3)c3ncccn3)[se]2)\C(=O)c2cc3ccccc3cc2\1.[C-]#[N+]/C(C#N)=C1C(=C/c2ccc(N(c3ccccc3)c3ncccn3)[se]2)\C(=O)c2ccccc2\1.

What is the InChIKey of (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile?

The InChIKey is KEEMVZJOGBTUHU-ZEIYAWOXSA-N. The full InChI is InChI=1S/C35H19N5OSe.3C31H17N5OSe.C27H15N5OSe/c1-37-31(21-36)33-28-18-24-9-4-5-10-25(24)19-29(28)34(41)30(33)20-27-13-14-32(42-27)40(35-38-15-6-16-39-35)26-12-11-22-7-2-3-8-23(22)17-26;1-33-27(19-32)29-24-9-4-5-10-25(24)30(37)26(29)18-23-13-14-28(38-23)36(31-34-15-6-16-35-31)22-12-11-20-7-2-3-8-21(20)17-22;1-33-27(18-32)29-23-12-6-7-13-24(23)30(37)25(29)17-22-15-16-28(38-22)36(21-10-3-2-4-11-21)31-34-19-20-9-5-8-14-26(20)35-31;1-33-27(19-32)29-24-16-20-8-5-6-9-21(20)17-25(24)30(37)26(29)18-23-12-13-28(38-23)36(22-10-3-2-4-11-22)31-34-14-7-15-35-31;1-29-23(17-28)25-20-10-5-6-11-21(20)26(33)22(25)16-19-12-13-24(34-19)32(18-8-3-2-4-9-18)27-30-14-7-15-31-27/h2-20H;2-18H;2-17,19H;2-18H;2-16H/b30-20+,33-31-;26-18+,29-27-;25-17+,29-27-;26-18+,29-27-;22-16+,25-23-.

What are the key properties of (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile?

(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile has a molecular weight of 2772.35 g/mol, XLogP of 32.95, 20 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-2-[[5-[naphthalen-2-yl(pyrimidin-2-yl)amino]selenophen-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]cyclopenta[b]naphthalen-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-pyrimidin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile;(2Z)-2-isocyano-2-[(2E)-3-oxo-2-[[5-(N-quinazolin-2-ylanilino)selenophen-2-yl]methylidene]inden-1-ylidene]acetonitrile is sourced from PubChem (CID 159108472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).