1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole

C32H30N4O2 — CID 177409674

IUPAC1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole
SMILESCO[C@@H](C)Cn1ccnc1C#Cc1c2ccccc2c(C#Cc2nccn2C[C@H](C)OC)c2ccccc12
InChIInChI=1S/C32H30N4O2/c1-23(37-3)21-35-19-17-33-31(35)15-13-29-25-9-5-7-11-27(25)30(28-12-8-6-10-26(28)29)14-16-32-34-18-20-36(32)22-24(2)38-4/h5-12,17-20,23-24H,21-22H2,1-4H3/t23-,24-/m0/s1
InChIKeyZOQNPFLBNSYWID-ZEQRLZLVSA-N
MW502.62 g/mol
LogP5.26
Rot. Bonds6

About 1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole

1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole (PubChem CID 177409674) has the molecular formula C32H30N4O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole.

Molecular Properties

Compound Name1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole
PubChem CID177409674
Molecular FormulaC32H30N4O2
Molecular Weight502.62 g/mol
Exact Mass502.24
IUPAC Name1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole
SMILESCO[C@@H](C)Cn1ccnc1C#Cc1c2ccccc2c(C#Cc2nccn2C[C@H](C)OC)c2ccccc12
InChIInChI=1S/C32H30N4O2/c1-23(37-3)21-35-19-17-33-31(35)15-13-29-25-9-5-7-11-27(25)30(28-12-8-6-10-26(28)29)14-16-32-34-18-20-36(32)22-24(2)38-4/h5-12,17-20,23-24H,21-22H2,1-4H3/t23-,24-/m0/s1
InChIKeyZOQNPFLBNSYWID-ZEQRLZLVSA-N
XLogP5.26
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole?
The IUPAC name of 1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole (CID 177409674) is 1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole.
What is the SMILES notation for 1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole?
The canonical SMILES for 1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole is CO[C@@H](C)Cn1ccnc1C#Cc1c2ccccc2c(C#Cc2nccn2C[C@H](C)OC)c2ccccc12.
What is the InChIKey of 1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole?
The InChIKey is ZOQNPFLBNSYWID-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H30N4O2/c1-23(37-3)21-35-19-17-33-31(35)15-13-29-25-9-5-7-11-27(25)30(28-12-8-6-10-26(28)29)14-16-32-34-18-20-36(32)22-24(2)38-4/h5-12,17-20,23-24H,21-22H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of 1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole?
1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole has a molecular weight of 502.62 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methoxypropyl]-2-[2-[10-[2-[1-[(2S)-2-methoxypropyl]imidazol-2-yl]ethynyl]anthracen-9-yl]ethynyl]imidazole is sourced from PubChem (CID 177409674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).