(3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate

C47H45N5O — CID 154619442

About (3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate

(3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate (PubChem CID 154619442) has the molecular formula C47H45N5O and a molecular weight of 695.91 g/mol. Its IUPAC name is (3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate.

Molecular Properties

• Compound Name: (3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
• PubChem CID: 154619442
• Molecular Formula: C47H45N5O
• Molecular Weight: 695.91 g/mol
• Exact Mass: 695.36
• IUPAC Name: (3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
• SMILES: [C-]#[N+]/C(C#N)=C1\C(=C2c3ccccc3C(=[N+](CCC)CCC)c3ccccc32)C([O-])=C1c1c2ccccc2c(N(CCC)CCC)c2cccc(N)c12
• InChI: InChI=1S/C47H45N5O/c1-6-25-51(26-7-2)45-33-20-13-10-17-30(33)39(31-18-11-14-21-34(31)45)43-42(38(29-48)50-5)44(47(43)53)41-32-19-12-15-22-35(32)46(52(27-8-3)28-9-4)36-23-16-24-37(49)40(36)41/h10-24H,6-9,25-28,49H2,1-4H3/b42-38+
• InChIKey: IJLFGQSARAIBOJ-WUHPQKATSA-N
• XLogP: 9.47
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.91
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate?

The IUPAC name of (3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate (CID 154619442) is (3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate.

What is the SMILES notation for (3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate?

The canonical SMILES for (3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate is [C-]#[N+]/C(C#N)=C1\C(=C2c3ccccc3C(=[N+](CCC)CCC)c3ccccc32)C([O-])=C1c1c2ccccc2c(N(CCC)CCC)c2cccc(N)c12.

What is the InChIKey of (3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate?

The InChIKey is IJLFGQSARAIBOJ-WUHPQKATSA-N. The full InChI is InChI=1S/C47H45N5O/c1-6-25-51(26-7-2)45-33-20-13-10-17-30(33)39(31-18-11-14-21-34(31)45)43-42(38(29-48)50-5)44(47(43)53)41-32-19-12-15-22-35(32)46(52(27-8-3)28-9-4)36-23-16-24-37(49)40(36)41/h10-24H,6-9,25-28,49H2,1-4H3/b42-38+.

What are the key properties of (3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate?

(3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate has a molecular weight of 695.91 g/mol, XLogP of 9.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-2-[1-amino-10-(dipropylamino)anthracen-9-yl]-3-[cyano(isocyano)methylidene]-4-(10-dipropylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate is sourced from PubChem (CID 154619442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).