2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate

C43H38N6O — CID 155054257

IUPAC2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
SMILESCCN(CC)c1c2cccc(N)c2c(C2=C([O-])C(=C3c4ccccc4C(=[N+](CC)CC)c4ccccc43)C2=C(C#N)C#N)c2c(N)cccc12
InChIInChI=1S/C43H38N6O/c1-5-48(6-2)41-28-17-11-9-15-26(28)35(27-16-10-12-18-29(27)41)39-34(25(23-44)24-45)40(43(39)50)38-36-30(19-13-21-32(36)46)42(49(7-3)8-4)31-20-14-22-33(47)37(31)38/h9-22H,5-8,46-47H2,1-4H3
InChIKeyDFZUANZHDVWAJJ-UHFFFAOYSA-N
MW654.82 g/mol
LogP7.14
Rot. Bonds6

About 2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate

2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate (PubChem CID 155054257) has the molecular formula C43H38N6O and a molecular weight of 654.82 g/mol. Its IUPAC name is 2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate.

Molecular Properties

Compound Name2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
PubChem CID155054257
Molecular FormulaC43H38N6O
Molecular Weight654.82 g/mol
Exact Mass654.31
IUPAC Name2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
SMILESCCN(CC)c1c2cccc(N)c2c(C2=C([O-])C(=C3c4ccccc4C(=[N+](CC)CC)c4ccccc43)C2=C(C#N)C#N)c2c(N)cccc12
InChIInChI=1S/C43H38N6O/c1-5-48(6-2)41-28-17-11-9-15-26(28)35(27-16-10-12-18-29(27)41)39-34(25(23-44)24-45)40(43(39)50)38-36-30(19-13-21-32(36)46)42(49(7-3)8-4)31-20-14-22-33(47)37(31)38/h9-22H,5-8,46-47H2,1-4H3
InChIKeyDFZUANZHDVWAJJ-UHFFFAOYSA-N
XLogP7.14
TPSA128.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate?
The IUPAC name of 2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate (CID 155054257) is 2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate.
What is the SMILES notation for 2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate?
The canonical SMILES for 2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate is CCN(CC)c1c2cccc(N)c2c(C2=C([O-])C(=C3c4ccccc4C(=[N+](CC)CC)c4ccccc43)C2=C(C#N)C#N)c2c(N)cccc12.
What is the InChIKey of 2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate?
The InChIKey is DFZUANZHDVWAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N6O/c1-5-48(6-2)41-28-17-11-9-15-26(28)35(27-16-10-12-18-29(27)41)39-34(25(23-44)24-45)40(43(39)50)38-36-30(19-13-21-32(36)46)42(49(7-3)8-4)31-20-14-22-33(47)37(31)38/h9-22H,5-8,46-47H2,1-4H3.
What are the key properties of 2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate?
2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate has a molecular weight of 654.82 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate is sourced from PubChem (CID 155054257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).